Date: Thu Mar 11 09:02:26 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CHO | HCO, cation | 199.00 |
-16.64 |
-16.53 |
-16.52 |
-16.53 |
-16.53 |
-21.84 |
| CHO | HCO | 10.40 |
-12.94 |
-13.98 |
-13.98 |
-13.98 |
-13.98 |
-15.31 |
| CH2O | Formaldehyde | -25.95 |
0.41 |
6.48 |
5.25 |
5.25 |
5.25 |
-3.56 |
| CH3O | CH2OH, cation | 168.00 |
-0.28 |
0.58 |
-0.40 |
-0.41 |
-0.41 |
-5.65 |
| CH3O | Methoxy, radical | -0.50 |
-2.10 |
5.94 |
1.41 |
1.40 |
1.40 |
-4.57 |
| CH3O | Methoxy, anion | -36.00 |
4.03 |
7.02 |
2.01 |
2.01 |
2.01 |
6.58 |
| CH4O | Methanol | -48.10 |
-0.84 |
4.58 |
-0.24 |
-0.25 |
-0.25 |
-2.03 |
| C2H2O | Ketene | -11.40 |
-7.37 |
-5.61 |
-7.09 |
-7.16 |
-7.16 |
1.05 |
| C2H4O | Acetaldehyde | -39.73 |
-1.40 |
6.59 |
1.54 |
1.46 |
1.46 |
-1.26 |
| C2H4O | Ethylene oxide | -12.58 |
1.32 |
5.25 |
2.52 |
2.48 |
2.48 |
7.80 |
| C2H5O | Ethoxy, anion | -47.50 |
3.33 |
7.99 |
1.22 |
1.13 |
1.13 |
9.86 |
| C2H6O | Dimethyl ether | -43.99 |
-1.01 |
7.27 |
-1.79 |
-1.94 |
-1.94 |
-1.12 |
| C2H6O | Ethanol | -56.20 |
0.33 |
8.10 |
1.31 |
1.17 |
1.17 |
0.40 |
| C3H6O | Acetone | -51.99 |
-3.48 |
7.36 |
-2.45 |
-2.74 |
-2.74 |
-0.72 |
| C3H6O | Propanal | -45.50 |
-0.45 |
9.81 |
3.02 |
2.77 |
2.77 |
-0.27 |
| C3H6O | Trimethylene oxide | -19.25 |
-6.12 |
-5.36 |
-9.83 |
-10.00 |
-10.00 |
-6.28 |
| C3H8O | Isopropanol | -65.10 |
-2.07 |
7.93 |
-2.06 |
-2.42 |
-2.42 |
-1.67 |
| C3H8O | Methyl ethyl ether | -51.70 |
-0.24 |
10.52 |
-0.50 |
-0.86 |
-0.86 |
1.09 |
| C3H8O | Propanol | -61.20 |
-0.99 |
8.08 |
-0.23 |
-0.59 |
-0.60 |
-1.39 |
| C4H4O | Acetyl acetylene | 15.60 |
0.86 |
4.95 |
0.39 |
-0.04 |
-0.04 |
-8.78 |
| C4H4O | Furan | -8.30 |
2.64 |
-0.55 |
0.00 |
-0.29 |
-0.29 |
1.32 |
| C4H6O | 2,3-Dihydrofuran | -17.27 |
-7.82 |
-7.39 |
-10.01 |
-10.38 |
-10.38 |
-8.33 |
| C4H6O | Crotonaldehyde | -24.00 |
-1.40 |
5.92 |
1.16 |
0.75 |
0.75 |
-1.08 |
| C4H6O | Divinyl ether | -3.27 |
-3.80 |
-0.85 |
-4.01 |
-4.53 |
-4.53 |
1.00 |
| C4H8O | Butanal | -48.90 |
-1.91 |
9.84 |
1.46 |
0.98 |
0.98 |
-1.86 |
| C4H8O | Isobutanal | -51.60 |
0.47 |
13.77 |
4.01 |
3.38 |
3.38 |
-0.84 |
| C4H8O | Methyl ethyl ketone | -57.10 |
-2.31 |
11.05 |
-0.37 |
-0.88 |
-0.88 |
-0.26 |
| C4H8O | Tetrahydrofuran | -44.02 |
-4.95 |
-1.25 |
-7.35 |
-7.88 |
-7.88 |
-6.25 |
| C4H10O | Diethyl ether | -60.30 |
1.44 |
14.69 |
1.78 |
1.16 |
1.16 |
4.21 |
| C4H10O | t-Butanol | -74.70 |
-0.04 |
14.17 |
-0.41 |
-1.16 |
-1.16 |
-0.65 |
| C5H8O | 2,3-Dihydro-5-methyl-furan | -31.10 |
-4.84 |
0.45 |
-6.77 |
-7.50 |
-7.50 |
-3.74 |
| C5H8O | 2-Ethylacrolein | -31.40 |
3.26 |
14.75 |
6.99 |
6.23 |
6.23 |
1.34 |
| C5H8O | 3,4-Dihydro-2H-pyran | -27.00 |
-7.54 |
-5.73 |
-9.81 |
-10.56 |
-10.57 |
-7.69 |
| C5H8O | 3-Penten-2-one | -32.60 |
-7.81 |
2.83 |
-6.67 |
-7.34 |
-7.34 |
-4.75 |
| C5H8O | Cyclopentanone | -46.03 |
-7.60 |
-1.65 |
-7.89 |
-8.61 |
-8.61 |
-8.09 |
| C5H10O | Diethyl ketone | -61.60 |
-1.70 |
14.22 |
1.26 |
0.50 |
0.50 |
-0.35 |
| C5H10O | Tetrahydropyran | -53.40 |
-2.60 |
2.39 |
-4.97 |
-5.85 |
-5.85 |
-4.27 |
| C5H12O | t-Butyl methyl ether | -67.80 |
-0.39 |
16.90 |
-1.97 |
-3.18 |
-3.18 |
0.20 |
| C6H5O | Phenoxy, anion | -40.50 |
-10.36 |
-11.48 |
-10.62 |
-11.47 |
-11.47 |
0.61 |
| C6H6O | Phenol | -23.04 |
0.88 |
1.00 |
1.87 |
0.92 |
0.92 |
0.01 |
| C6H10O | 4-Methyl-3-penten-2-one | -42.60 |
-7.75 |
5.63 |
-8.66 |
-9.80 |
-9.80 |
-2.22 |
| C6H10O | Cyclohexanone | -54.04 |
-5.50 |
1.70 |
-5.79 |
-7.00 |
-6.99 |
-6.57 |
| C6H12O | Methyl neopentyl ketone | -76.60 |
6.46 |
27.72 |
8.66 |
7.13 |
7.14 |
5.61 |
| C6H14O | Di-isopropyl ether | -76.30 |
0.17 |
18.30 |
-0.78 |
-2.47 |
-2.47 |
4.25 |
| C7H6O | Benzaldehyde | -8.80 |
2.68 |
4.79 |
5.84 |
4.64 |
4.64 |
-0.27 |
| C7H8O | Anisole | -17.30 |
0.23 |
3.74 |
0.37 |
-0.93 |
-0.93 |
1.92 |
| C7H8O | m-Cresol | -31.94 |
-0.34 |
3.79 |
-0.10 |
-1.47 |
-1.47 |
-0.56 |
| C7H8O | o-Cresol | -30.67 |
-0.11 |
5.31 |
1.52 |
0.11 |
0.11 |
-1.13 |
| C7H8O | p-Cresol | -29.94 |
-1.32 |
3.67 |
-0.23 |
-1.59 |
-1.59 |
-2.28 |
| C7H10O | 2-Methyl-5-hexen-3-yn-2-ol | 11.00 |
-4.01 |
4.60 |
-5.66 |
-7.02 |
-7.02 |
-11.06 |
| C7H10O | 2-Norbornanone | -40.80 |
0.52 |
4.12 |
-0.91 |
-2.33 |
-2.33 |
-7.14 |
| C7H10O | cis-2,3-Epoxybicyclo[2.2.1]heptane | -12.90 |
10.78 |
12.45 |
9.14 |
7.82 |
7.82 |
7.94 |
| C7H10O | Norbornan-7-one | -32.00 |
-5.40 |
-1.60 |
-6.86 |
-8.35 |
-8.35 |
-13.02 |
| C7H12O | 1-Methoxy cyclohexene | -38.47 |
-6.82 |
1.35 |
-8.68 |
-10.19 |
-10.19 |
-6.69 |
| C7H12O | Bicyclo[2.2.1]heptan-7-ol | -52.00 |
-0.53 |
2.97 |
-2.53 |
-4.10 |
-4.10 |
-9.91 |
| C7H12O | cis-1,2-Epoxycycloheptane | -36.40 |
4.48 |
10.26 |
2.75 |
1.04 |
1.04 |
9.86 |
| C7H12O | Cycloheptanone | -59.30 |
-1.32 |
7.40 |
-1.79 |
-3.64 |
-3.64 |
-0.95 |
| C7H14O | 2,4-Dimethyl 3-pentanone | -74.40 |
0.69 |
23.31 |
4.54 |
2.49 |
2.49 |
0.47 |
| C7H14O | 2-Methyl cis-cyclohexanol | -71.87 |
-4.46 |
5.31 |
-5.78 |
-7.71 |
-7.71 |
-7.61 |
| C7H14O | 3,3-Dimethyl-2-pentanone | -72.60 |
-1.42 |
22.31 |
1.24 |
-0.79 |
-0.79 |
-1.29 |
| C7H14O | 4-Heptanone | -71.30 |
-2.85 |
16.19 |
-0.08 |
-1.36 |
-1.36 |
-1.01 |
| C7H14O | Heptanal | -63.10 |
-3.02 |
13.71 |
0.67 |
-0.55 |
-0.55 |
-2.65 |
| C7H14O | t-Butyl ethyl ketone | -75.00 |
0.78 |
24.94 |
4.15 |
2.30 |
2.30 |
0.19 |
| C7H16O | n-Heptanol | -81.20 |
-0.10 |
15.97 |
1.22 |
-0.09 |
-0.09 |
0.32 |
| C7H16O | t-Butyl isopropyl ether | -85.50 |
1.81 |
24.43 |
0.80 |
-1.44 |
-1.44 |
5.42 |
| C8H6O | Benzofuran | 3.30 |
6.53 |
3.24 |
4.79 |
3.21 |
3.21 |
4.55 |
| C8H8O | 1,3-Dihydro isobenzofuran | -7.20 |
-5.00 |
-6.64 |
-7.58 |
-9.20 |
-9.20 |
-6.75 |
| C8H8O | 1-Phenylethenol | -11.00 |
1.84 |
3.37 |
2.87 |
1.18 |
1.18 |
3.19 |
| C8H8O | 2,3-Dihydro-benzofuran | -11.10 |
-3.76 |
-3.72 |
-5.20 |
-6.81 |
-6.81 |
-4.92 |
| C8H8O | Acetophenone | -20.70 |
1.01 |
6.62 |
2.90 |
1.32 |
1.32 |
1.26 |
| C8H10O | 2,3-Dimethyl phenol | -37.59 |
-2.11 |
9.13 |
-1.26 |
-3.18 |
-3.18 |
-2.99 |
| C8H10O | 2,4-Dimethyl phenol | -38.95 |
-0.74 |
10.23 |
0.29 |
-1.54 |
-1.54 |
-1.77 |
| C8H10O | 2,5-Dimethyl phenol | -38.70 |
-1.68 |
8.81 |
-1.14 |
-2.97 |
-2.97 |
-2.30 |
| C8H10O | 2,6-Dimethyl phenol | -38.68 |
-0.50 |
11.04 |
1.10 |
-0.79 |
-0.79 |
-1.59 |
| C8H10O | 2-Ethyl phenol | -34.71 |
-0.23 |
7.18 |
1.66 |
-0.13 |
-0.13 |
-0.69 |
| C8H10O | 3,4-Dimethyl phenol | -37.44 |
-1.99 |
8.36 |
-1.61 |
-3.52 |
-3.52 |
-2.79 |
| C8H10O | 3,5-Dimethyl phenol | -38.63 |
-3.80 |
4.24 |
-4.37 |
-6.18 |
-6.18 |
-3.36 |
| C8H10O | 3-Ethyl phenol | -34.94 |
-1.95 |
4.36 |
-0.91 |
-2.76 |
-2.76 |
-2.03 |
| C8H10O | 4-Ethyl phenol | -34.48 |
-1.58 |
5.33 |
0.02 |
-1.82 |
-1.82 |
-2.28 |
| C8H10O | Benzyl alcohol | -22.60 |
-8.31 |
-6.56 |
-8.22 |
-9.98 |
-9.98 |
-8.42 |
| C8H10O | Ethoxybenzene | -24.30 |
-0.12 |
5.79 |
0.50 |
-1.12 |
-1.12 |
3.46 |
| C8H10O | Phenetole | -26.30 |
1.00 |
6.76 |
1.41 |
-0.37 |
-0.37 |
4.45 |
| C8H12O | 1-Methylnorcamphor | -48.90 |
1.08 |
8.63 |
-0.76 |
-2.79 |
-2.79 |
-7.95 |
| C8H12O | Bicyclo[2.2.2]octanone | -52.20 |
-4.21 |
0.52 |
-6.16 |
-8.33 |
-8.33 |
-11.21 |
| C8H12O | Bicyclo[3.2.1]octan-2-one | -52.00 |
-2.47 |
2.52 |
-4.15 |
-6.21 |
-6.21 |
-9.20 |
| C8H12O | Bicyclo[3.2.1]octan-3-one | -52.90 |
-3.45 |
0.67 |
-6.01 |
-8.07 |
-8.07 |
-9.55 |
| C8H12O | Bicyclo[3.2.1]octan-8-one | -46.20 |
-6.16 |
-1.04 |
-7.84 |
-9.95 |
-9.95 |
-13.27 |
| C8H12O | cis-Bicyclo[3.3.0]-octan-2-one | -55.00 |
-2.96 |
1.60 |
-5.21 |
-7.28 |
-7.28 |
-7.57 |
| C8H12O | trans-Bicyclo[3.3.0]-octan-2-one | -49.40 |
4.23 |
8.74 |
2.06 |
0.16 |
0.16 |
-0.61 |
| C8H14O | 3-Oxabicyclo[3,2,2]nonane | -53.20 |
-1.75 |
1.72 |
-6.58 |
-9.06 |
-9.06 |
-7.63 |
| C8H14O | 6-Methyl-5-hepten-2-one | -60.10 |
-0.22 |
18.43 |
1.12 |
-0.54 |
-0.54 |
4.22 |
| C8H14O | 8-Oxatricyclo[3,2,1,0(1,5)]octane | 6.40 |
23.77 |
31.47 |
21.53 |
19.37 |
19.36 |
32.46 |
| C8H14O | Bicyclo(2.2.2)octan-2-ol | -68.00 |
-0.06 |
3.68 |
-3.45 |
-5.84 |
-5.84 |
-8.11 |
| C8H14O | cis-1,2-Epoxycyclooctane | -39.50 |
6.86 |
14.72 |
5.01 |
2.63 |
2.63 |
14.73 |
| C8H14O | Cyclooctanone | -65.05 |
-0.56 |
10.23 |
-0.62 |
-3.25 |
-3.26 |
2.46 |
| C8H16O | 2,2,4-Trimethyl-3-pentanone | -80.86 |
0.98 |
28.41 |
4.97 |
2.31 |
2.31 |
-0.31 |
| C8H16O | 2-Octanone | -82.47 |
2.41 |
22.33 |
4.61 |
3.09 |
3.09 |
4.97 |
| C8H16O | 3,3,4-Trimethyl pentan-2-one | -78.50 |
-0.21 |
26.56 |
2.60 |
-0.14 |
-0.15 |
-0.43 |
| C8H16O | 3-Octanone | -80.93 |
2.04 |
22.78 |
5.11 |
3.58 |
3.58 |
3.84 |
| C8H16O | 4-Octanone | -83.49 |
4.30 |
25.03 |
7.22 |
5.69 |
5.69 |
6.22 |
| C8H16O | Octanal | -69.77 |
-1.45 |
16.94 |
2.34 |
0.88 |
0.88 |
-0.97 |
| C8H18O | 1-Octanol | -85.30 |
-1.09 |
16.62 |
0.32 |
-1.23 |
-1.23 |
-0.57 |
| C8H18O | 1-Tert-butoxybutane | -86.28 |
0.69 |
23.88 |
0.03 |
-2.05 |
-2.05 |
3.40 |
| C8H18O | 2-(1,1-Dimethylethoxy)-butane | -90.82 |
2.43 |
26.73 |
2.06 |
-0.79 |
-0.79 |
6.54 |
| C8H18O | Di-n-butyl ether | -79.80 |
0.71 |
20.61 |
1.23 |
-0.34 |
-0.34 |
3.58 |
| C8H18O | Di-sec-butyl ether | -86.30 |
0.32 |
22.73 |
0.52 |
-2.00 |
-2.00 |
5.67 |
| C8H18O | sec-Butyl-tert-butyl ether | -88.00 |
1.62 |
26.05 |
1.03 |
-1.36 |
-1.36 |
3.73 |
| C8H18O | tert-Butyl ether | -86.30 |
-2.21 |
24.19 |
-4.52 |
-7.46 |
-7.47 |
1.76 |
| C8H18O | tert-Butyl isobutyl ether | -88.00 |
1.57 |
25.85 |
0.94 |
-1.55 |
-1.59 |
3.51 |
| C9H10O | 3,4-Dihydro-1H-2-benzopyran | -15.10 |
-7.88 |
-7.57 |
-9.97 |
-12.08 |
-12.08 |
-9.50 |
| C9H10O | 3,4-Dihydro-2H-1-benzopyran | -19.70 |
-5.33 |
-3.41 |
-6.24 |
-8.35 |
-8.35 |
-6.12 |
| C9H10O | Benzyl methyl ketone | -22.62 |
-5.54 |
0.10 |
-4.25 |
-6.66 |
-6.66 |
-2.88 |
| C9H12O | 2(-1-Methylethyl)-phenol | -41.90 |
1.10 |
11.04 |
2.82 |
0.29 |
0.29 |
0.68 |
| C9H12O | 2,4,6-Trimethyl phenol | -42.29 |
-6.15 |
9.87 |
-4.78 |
-7.12 |
-7.12 |
-7.17 |
| C9H12O | 3(-1-Methylethyl)-phenol | -41.90 |
-0.18 |
9.45 |
1.00 |
-1.42 |
-1.43 |
-0.96 |
| C9H12O | 4-(-1-Methylethyl)-phenol | -41.90 |
0.56 |
10.58 |
2.07 |
-0.35 |
-0.35 |
-0.81 |
| C9H14O | 2,6,6-Trimethyl-2-cyclohexen-1-one | -55.60 |
1.81 |
19.13 |
2.90 |
0.22 |
0.22 |
-2.07 |
| C9H14O | Bicycle[3.3.1]nonan-9-one -check -3-one | -57.30 |
-3.29 |
3.46 |
-4.89 |
-7.81 |
-7.81 |
-7.89 |
| C9H14O | cis Octahydro-2H-inden-2-one | -59.66 |
-3.20 |
2.02 |
-6.52 |
-9.08 |
-9.08 |
-6.78 |
| C9H14O | trans Octahydro-2H-inden-2-one | -59.56 |
-3.57 |
1.65 |
-6.32 |
-8.67 |
-8.67 |
-8.29 |
| C9H16O | Cyclononanone | -66.90 |
-3.28 |
9.24 |
-3.21 |
-6.46 |
-6.46 |
1.67 |
| C9H18O | 2,6-Dimethyl-4-heptanone | -85.49 |
0.06 |
23.64 |
1.83 |
-0.93 |
-0.93 |
1.11 |
| C9H18O | 2-Nonanone | -81.45 |
-3.72 |
17.84 |
-1.39 |
-3.15 |
-3.15 |
-1.03 |
| C9H18O | 3,3,4,4-Tetramethyl-2-pentanone | -83.10 |
-0.04 |
31.19 |
2.09 |
-1.40 |
-1.41 |
-1.16 |
| C9H18O | 5-Nonanone | -82.44 |
-1.79 |
20.64 |
1.29 |
-0.50 |
-0.50 |
0.21 |
| C9H18O | Di-tert-butyl ketone | -82.65 |
0.28 |
33.56 |
3.65 |
0.33 |
0.33 |
-0.98 |
| C9H20O | 1-Nonanol | -89.76 |
-1.74 |
17.63 |
-0.22 |
-2.02 |
-2.02 |
-1.10 |
| C9H20O | Amyl-t-butyl ether | -91.00 |
0.03 |
24.57 |
-0.75 |
-3.24 |
-3.24 |
3.14 |
| C9H20O | Butyl 1,1-dimethylpropyl ether | -91.35 |
1.61 |
26.90 |
1.79 |
-0.94 |
-0.94 |
4.63 |
| C10H10O | 4-Phenyl-3-buten-2-one | -11.49 |
4.30 |
9.24 |
5.59 |
3.51 |
3.51 |
5.96 |
| C10H14O | 2-Adamantone | -55.10 |
-4.88 |
-2.77 |
-8.54 |
-11.77 |
-11.77 |
-18.36 |
| C10H14O | 2-Isopropyl-4-methylphenol | -47.42 |
-2.67 |
13.43 |
-1.80 |
-4.82 |
-4.84 |
-2.26 |
| C10H14O | 2-Isopropyl-5-methylphenol | -44.12 |
-6.59 |
7.40 |
-5.58 |
-8.55 |
-8.55 |
-6.62 |
| C10H14O | 2-Isopropyl-6-methylphenol | -45.42 |
-4.22 |
12.56 |
-2.61 |
-5.72 |
-5.73 |
-3.74 |
| C10H14O | 2-Methyl-5-isopropylphenol | -46.42 |
-4.17 |
11.03 |
-2.29 |
-5.21 |
-5.21 |
-4.96 |
| C10H14O | 3-Isopropyl-2-methylphenol | -43.64 |
-5.28 |
11.65 |
-3.60 |
-6.78 |
-6.79 |
-5.76 |
| C10H14O | 3-Methyl-2-isopropylphenol | -41.00 |
-8.61 |
7.88 |
-7.95 |
-11.23 |
-11.23 |
-6.74 |
| C10H14O | 3-Methyl-5-isopropylphenol | -50.22 |
-1.98 |
11.60 |
-1.60 |
-4.50 |
-4.50 |
-2.11 |
| C10H14O | 4-Isopropyl-2-methylphenol | -49.42 |
-0.73 |
14.79 |
1.46 |
-1.48 |
-1.48 |
-1.74 |
| C10H14O | 4-Isopropyl-3-methylphenol | -44.00 |
-4.08 |
11.29 |
-3.69 |
-6.89 |
-6.89 |
-3.74 |
| C10H14O | 4-Methyl-3-isopropylphenol | -44.24 |
-3.50 |
12.34 |
-2.62 |
-5.83 |
-5.83 |
-3.31 |
| C10H14O | m-tert-Butylphenol | -44.26 |
-2.56 |
11.96 |
-1.56 |
-4.60 |
-4.61 |
-4.90 |
| C10H14O | o-sec-Butylphenol | -45.75 |
-0.03 |
13.19 |
1.26 |
-1.83 |
-1.83 |
0.91 |
| C10H14O | o-tert-Butylphenol | -47.59 |
2.63 |
16.58 |
3.57 |
0.36 |
0.36 |
1.68 |
| C10H14O | p-sec-Butylphenol | -45.58 |
-0.53 |
11.41 |
1.43 |
-1.41 |
-1.41 |
-1.32 |
| C10H14O | p-tert-Butyl phenol | -44.50 |
-1.33 |
13.39 |
-0.35 |
-3.36 |
-3.36 |
-4.47 |
| C10H16O | 1-Adamantol | -74.30 |
-0.95 |
0.77 |
-6.59 |
-9.91 |
-9.91 |
-15.71 |
| C10H16O | 2-Adamantol | -71.50 |
-1.20 |
0.03 |
-6.36 |
-9.69 |
-9.67 |
-15.68 |
| C10H16O | Camphor | -63.90 |
5.92 |
21.37 |
4.09 |
0.51 |
0.51 |
-4.87 |
| C10H16O | Octahydro-3a-methyl-cis-2H-inden-2-one | -68.59 |
-2.26 |
7.25 |
-5.41 |
-8.79 |
-8.79 |
-7.74 |
| C10H16O | Octahydro-3a-methyl-trans-2H-inden-2-one | -65.77 |
-1.23 |
8.90 |
-4.28 |
-7.53 |
-7.53 |
-7.24 |
| C10H18O | Beta-caran-3-ol | -61.90 |
0.62 |
12.46 |
-5.77 |
-9.21 |
-9.21 |
-0.43 |
| C10H18O | Cyclodecanone | -72.90 |
-1.23 |
13.53 |
-0.48 |
-4.22 |
-4.27 |
5.12 |
| C10H20O | 2,2,5,5-Tetramethyl-3-hexanone | -94.14 |
2.58 |
33.79 |
4.49 |
0.79 |
0.79 |
0.97 |
| C10H22O | Decanol | -94.46 |
-2.14 |
18.88 |
-0.52 |
-2.57 |
-2.57 |
-1.40 |
| C10H22O | Dipentyl ether | -93.10 |
3.39 |
26.10 |
3.91 |
1.67 |
1.67 |
6.36 |
| C11H14O | 2,4,5-Trimethyl-acetophenone | -45.20 |
-2.73 |
16.43 |
-0.86 |
-4.28 |
-4.28 |
-1.67 |
| C11H14O | 2,4,6-Trimethyl-acetophenone | -49.00 |
0.00 |
17.34 |
0.63 |
-3.02 |
-3.02 |
2.51 |
| C11H16O | 2-tert-Butyl-p-cresol | -49.47 |
-4.71 |
16.98 |
-4.38 |
-8.05 |
-8.06 |
-5.53 |
| C11H16O | 3-Methyl-2-phenylbutane-2-ol | -50.50 |
-0.21 |
13.98 |
1.96 |
-1.87 |
-1.87 |
-0.09 |
| C11H20O | Cycloundecanone | -76.96 |
-2.24 |
15.19 |
-1.31 |
-5.71 |
-5.74 |
4.56 |
| C11H22O | 2,2,6,6-Tetramethyl-4-heptanone | -100.70 |
2.63 |
32.88 |
2.42 |
-1.65 |
-1.65 |
1.03 |
| C11H22O | Dipentyl ketone | -92.59 |
-1.92 |
23.85 |
1.39 |
-0.90 |
-0.90 |
0.35 |
| C11H24O | Decyl methyl ether | -91.08 |
-1.55 |
22.43 |
-1.15 |
-3.46 |
-3.46 |
0.44 |
| C12H8O | Dibenzofuran | 11.30 |
11.67 |
8.11 |
10.80 |
7.69 |
7.69 |
8.84 |
| C12H10O | m-Hydroxybiphenyl | 5.10 |
-4.71 |
-6.52 |
-3.60 |
-6.75 |
-6.75 |
-6.24 |
| C12H10O | o-Hydroxybiphenyl | 4.00 |
-2.11 |
-2.74 |
0.06 |
-3.21 |
-3.21 |
-3.64 |
| C12H10O | p-Hydroxybiphenyl | 0.00 |
0.52 |
-0.93 |
1.98 |
-1.17 |
-1.17 |
-1.19 |
| C12H16O | Isobutyl phenyl ketone | -38.41 |
-6.54 |
9.22 |
-4.08 |
-7.97 |
-7.97 |
-6.02 |
| C12H18O | 2,6-Diisopropylphenol | -60.73 |
1.15 |
22.27 |
2.78 |
-1.51 |
-1.52 |
2.30 |
| C13H10O | Benzophenone | 11.93 |
3.42 |
3.42 |
6.68 |
3.15 |
3.14 |
0.62 |
| C14H10O | Anthone | 5.59 |
4.25 |
1.86 |
3.72 |
-0.19 |
-0.19 |
-0.49 |
| C21H30O | 1,1'-Diadamantylketone | -87.90 |
6.83 |
10.53 |
-0.02 |
-9.09 |
-9.10 |
-21.51 |
| CHO2 | Formate, anion | -106.60 |
-6.26 |
-8.58 |
-8.58 |
-8.59 |
-8.59 |
4.94 |
| CH2O2 | Formic acid | -90.50 |
0.96 |
2.51 |
2.57 |
2.55 |
2.55 |
-0.76 |
| C2H2O2 | trans Glyoxal | -50.70 |
-1.83 |
4.64 |
4.85 |
4.74 |
4.74 |
-7.10 |
| C2H3O2 | Acetate, anion | -122.50 |
-4.24 |
-2.91 |
-7.70 |
-7.81 |
-7.81 |
8.23 |
| C2H4O2 | Acetic acid | -103.30 |
1.10 |
6.78 |
2.17 |
1.99 |
1.99 |
1.92 |
| C2H4O2 | Methyl formate | -83.60 |
-0.37 |
3.31 |
-0.83 |
-0.98 |
-0.98 |
-0.77 |
| C2H6O2 | Dimethyl peroxide | -30.10 |
2.42 |
15.82 |
7.19 |
6.88 |
6.88 |
4.07 |
| C2H6O2 | Ethylene glycol | -93.90 |
-1.33 |
1.00 |
-2.15 |
-2.42 |
-2.39 |
-3.72 |
| C3H4O2 | 2-Oxo-propanal | -64.80 |
-2.90 |
6.77 |
2.36 |
1.99 |
1.99 |
-5.32 |
| C3H4O2 | 2-Propenoic acid | -79.00 |
3.27 |
5.67 |
4.69 |
4.36 |
4.36 |
2.50 |
| C3H4O2 | beta-Propiolactone | -67.61 |
6.83 |
4.36 |
1.63 |
1.41 |
1.41 |
7.14 |
| C3H6O2 | 1,3-Dioxalane | -72.10 |
-6.36 |
-7.33 |
-10.90 |
-11.24 |
-11.24 |
-10.19 |
| C3H6O2 | Ethyl formate | -95.20 |
3.06 |
8.61 |
2.61 |
2.18 |
2.18 |
4.17 |
| C3H6O2 | Methyl acetate | -97.90 |
1.17 |
9.38 |
0.57 |
0.17 |
0.17 |
3.57 |
| C3H6O2 | Propionic acid | -108.40 |
1.68 |
9.58 |
3.25 |
2.84 |
2.84 |
1.99 |
| C3H8O2 | 1,3-Propanediol | -97.61 |
-0.29 |
4.58 |
-0.11 |
-0.58 |
-0.58 |
-1.08 |
| C3H8O2 | 2-Methoxyethanol | -90.07 |
1.25 |
7.53 |
0.27 |
-0.22 |
-0.22 |
1.35 |
| C3H8O2 | Dimethoxymethane | -83.21 |
-4.25 |
0.92 |
-8.51 |
-9.11 |
-9.11 |
-5.35 |
| C3H8O2 | Propylene glycol | -102.70 |
-0.23 |
5.85 |
-0.41 |
-0.97 |
-0.97 |
-1.38 |
| C4H6O2 | 2-Butenoic acid | -88.07 |
1.37 |
6.55 |
2.06 |
1.51 |
1.51 |
2.34 |
| C4H6O2 | 2-Methyl-2-propenic acid | -87.79 |
3.41 |
10.75 |
5.07 |
4.40 |
4.40 |
2.66 |
| C4H6O2 | Diacetyl | -78.20 |
-4.64 |
8.24 |
-0.78 |
-1.52 |
-1.52 |
-4.03 |
| C4H6O2 | gamma Butyrolactone | -87.00 |
-1.38 |
-0.06 |
-4.32 |
-4.89 |
-4.89 |
-2.98 |
| C4H6O2 | Methyl 2-propenoate | -79.59 |
9.21 |
14.26 |
9.12 |
8.53 |
8.53 |
10.19 |
| C4H8O2 | 1,1 Dimethoxy ethene | -67.10 |
3.21 |
9.79 |
-0.18 |
-0.89 |
-0.89 |
1.73 |
| C4H8O2 | 1,3 Dioxan | -80.88 |
-5.74 |
-5.50 |
-10.54 |
-11.23 |
-11.23 |
-7.98 |
| C4H8O2 | 1,4-Dioxane | -75.50 |
-6.57 |
-5.20 |
-10.14 |
-10.85 |
-10.85 |
-7.65 |
| C4H8O2 | Ethyl acetate | -106.46 |
2.04 |
12.74 |
1.92 |
1.25 |
1.25 |
6.30 |
| C4H10O2 | 1,2-Dimethoxyethane | -81.93 |
-2.85 |
6.35 |
-5.11 |
-5.84 |
-5.84 |
-1.51 |
| C4H10O2 | 1,4 Butandiol | -101.80 |
-2.05 |
4.17 |
-2.05 |
-2.75 |
-2.75 |
-2.38 |
| C4H10O2 | Diethyl peroxide | -46.10 |
2.72 |
19.84 |
7.88 |
6.82 |
6.82 |
6.14 |
| C4H10O2 | Dimethyl acetal | -93.10 |
0.58 |
10.81 |
-2.96 |
-3.98 |
-3.98 |
0.85 |
| C5H8O2 | Acetylacetone | -91.90 |
-4.01 |
7.38 |
-3.08 |
-4.11 |
-4.11 |
0.70 |
| C5H10O2 | Ethyl propionate | -111.50 |
2.63 |
15.58 |
3.08 |
2.16 |
2.16 |
6.36 |
| C5H10O2 | Isopropyl acetate | -115.10 |
1.91 |
15.09 |
1.25 |
0.11 |
0.11 |
7.18 |
| C5H12O2 | 1,5 Pentandiol | -105.60 |
-3.17 |
4.75 |
-3.03 |
-3.98 |
-3.98 |
-3.45 |
| C6H4O2 | p-Benzoquinone | -29.30 |
0.93 |
0.51 |
1.65 |
0.65 |
0.65 |
-3.72 |
| C6H6O2 | 1,2-Benzenediol | -65.68 |
5.18 |
6.37 |
7.42 |
6.21 |
6.21 |
0.30 |
| C6H6O2 | Hydroquinone | -66.20 |
1.00 |
1.33 |
2.49 |
1.31 |
1.31 |
-1.73 |
| C6H6O2 | Resorcinol | -68.04 |
-0.37 |
-1.43 |
-0.28 |
-1.46 |
-1.46 |
-1.78 |
| C6H8O2 | 1,3-Cyclohexanedione | -80.21 |
-9.64 |
-4.82 |
-10.17 |
-11.44 |
-11.44 |
-8.55 |
| C6H8O2 | 1,4-Cyclohexanedione | -79.49 |
-9.48 |
-4.11 |
-9.33 |
-10.67 |
-10.67 |
-9.23 |
| C6H10O2 | 2,4-Hexanedione | -105.10 |
4.89 |
18.95 |
6.93 |
5.55 |
5.50 |
9.09 |
| C6H10O2 | 2-Oxepanone | -94.70 |
0.49 |
6.33 |
-0.55 |
-2.09 |
-2.09 |
0.21 |
| C6H10O2 | 3-Methyl-2,4-pentandione | -102.50 |
2.22 |
17.83 |
4.63 |
2.96 |
2.96 |
5.61 |
| C6H10O2 | Ethyl-(E)-2-butenoate | -89.80 |
0.62 |
11.08 |
0.37 |
-0.73 |
-0.73 |
5.09 |
| C6H12O2 | 1,1-Dimethoxy-2-butene | -72.40 |
-4.72 |
5.25 |
-7.39 |
-8.95 |
-8.98 |
-3.19 |
| C6H12O2 | 4-Hydroxy-4-methylpentan-2-one | -116.20 |
-2.23 |
11.99 |
-1.60 |
-4.53 |
-4.29 |
1.28 |
| C6H12O2 | 5,5-Dimethyl-1,3-dioxane | -100.67 |
1.56 |
9.36 |
-3.22 |
-4.90 |
-4.90 |
-3.33 |
| C6H12O2 | cis-2,4-Dimethyl-1,3-dioxane | -102.30 |
-1.52 |
6.60 |
-5.07 |
-6.59 |
-6.59 |
-0.97 |
| C6H12O2 | Ethyl butanoate | -115.90 |
1.76 |
16.27 |
2.11 |
0.94 |
0.94 |
5.58 |
| C6H12O2 | Hexanoic acid | -122.50 |
0.38 |
13.19 |
2.09 |
0.95 |
0.95 |
0.94 |
| C6H12O2 | Methyl 2-methylbutanoate | -117.70 |
6.40 |
21.62 |
6.59 |
5.05 |
5.04 |
7.83 |
| C6H12O2 | Methyl 2,2-dimethyl-propanoate | -118.16 |
5.68 |
23.63 |
5.75 |
4.05 |
4.05 |
4.57 |
| C6H12O2 | Methyl 3-methylbutanoate | -119.00 |
6.69 |
20.90 |
5.91 |
4.47 |
4.44 |
8.18 |
| C6H12O2 | Methyl pentanoate | -112.70 |
1.27 |
14.92 |
1.22 |
0.08 |
0.08 |
3.24 |
| C6H12O2 | t-Butyl acetate | -123.40 |
2.07 |
18.66 |
0.37 |
-1.30 |
-1.30 |
6.83 |
| C6H12O2 | trans 4,5-Dimethyl-1,3-dioxane | -98.20 |
-2.47 |
4.54 |
-6.82 |
-8.41 |
-8.41 |
-4.05 |
| C6H14O2 | 1,1-Diethoxy ethane | -108.41 |
-4.28 |
8.73 |
-7.68 |
-9.46 |
-9.46 |
-0.23 |
| C6H14O2 | 1,1-Dimethoxy-butane | -101.70 |
-0.88 |
12.87 |
-3.95 |
-5.62 |
-5.62 |
-0.40 |
| C6H14O2 | 1,2-Diethoxy ethane | -97.57 |
-1.14 |
12.84 |
-2.43 |
-3.67 |
-3.67 |
3.17 |
| C6H14O2 | 1,6-Hexanediol | -109.80 |
-4.24 |
5.25 |
-4.09 |
-5.28 |
-5.28 |
-4.36 |
| C6H14O2 | 2,3-Dimethyl-2,3-butanediol | -129.20 |
0.85 |
18.83 |
0.80 |
-1.25 |
-1.25 |
-0.34 |
| C7H6O2 | 3-(2-Furanyl)-2-propenal | -25.30 |
3.49 |
2.12 |
3.50 |
2.26 |
2.26 |
1.88 |
| C7H6O2 | Benzoic acid | -70.10 |
4.03 |
4.02 |
5.38 |
3.97 |
3.97 |
1.85 |
| C7H6O2 | Phenyl formate | -51.55 |
5.61 |
4.68 |
5.97 |
4.55 |
4.55 |
2.91 |
| C7H6O2 | Tropolone | -37.20 |
5.89 |
5.18 |
6.31 |
4.75 |
4.75 |
3.89 |
| C7H8O2 | 3-Methyl-1,2-benzenediol | -71.53 |
2.41 |
9.30 |
4.33 |
2.65 |
2.65 |
-2.48 |
| C7H8O2 | 4-Methyl 1,2-Benzenediol | -71.32 |
1.33 |
6.87 |
3.16 |
1.53 |
1.53 |
-3.36 |
| C7H10O2 | Ethyl 2-methylene-3-butenoate | -69.20 |
6.77 |
15.59 |
7.70 |
6.05 |
6.05 |
9.37 |
| C7H10O2 | Ethyl 2-pentynoate | -59.80 |
12.83 |
23.22 |
10.87 |
9.65 |
9.65 |
8.34 |
| C7H10O2 | Ethyl 3-pentynoate | -56.80 |
4.40 |
14.45 |
2.69 |
1.41 |
1.41 |
1.41 |
| C7H10O2 | Ethyl 4-pentynoate | -55.70 |
7.05 |
13.35 |
4.88 |
3.56 |
3.56 |
1.71 |
| C7H12O2 | 3,5-Heptanedione | -104.90 |
0.79 |
17.23 |
3.57 |
1.98 |
1.98 |
4.31 |
| C7H12O2 | 3-Ethyl-2,4-pentanedione | -105.10 |
-0.48 |
16.46 |
2.01 |
-0.19 |
-0.24 |
3.45 |
| C7H12O2 | 5-Methyl-2,4-hexanedione | -108.20 |
2.46 |
19.65 |
4.87 |
2.83 |
2.82 |
6.28 |
| C7H12O2 | Butyl 2-propenoate | -89.70 |
1.59 |
12.48 |
2.10 |
0.75 |
0.75 |
4.45 |
| C7H12O2 | Ethyl (Z)-2-pentenoate | -94.30 |
0.54 |
12.74 |
0.46 |
-0.89 |
-0.89 |
4.97 |
| C7H12O2 | Ethyl (Z)-3-pentenoate | -92.60 |
-2.63 |
9.37 |
-2.59 |
-4.05 |
-4.05 |
3.16 |
| C7H12O2 | Ethyl 4-pentenoate | -92.10 |
1.14 |
11.12 |
1.07 |
-0.31 |
-0.31 |
6.07 |
| C7H12O2 | Ethyl trans-2-pentenoate | -94.20 |
0.44 |
12.64 |
0.36 |
-0.99 |
-0.99 |
4.87 |
| C7H12O2 | Heptanolactone | -98.30 |
3.60 |
8.73 |
-0.91 |
-2.55 |
-2.54 |
3.58 |
| C7H12O2 | Isopropyl 2-butenoate | -98.20 |
0.38 |
13.45 |
-0.31 |
-1.91 |
-1.91 |
5.60 |
| C7H12O2 | Propyl (E)-2-butenoate | -94.40 |
0.10 |
12.37 |
-0.01 |
-1.36 |
-1.36 |
4.63 |
| C7H14O2 | (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane | -106.80 |
-4.94 |
6.60 |
-8.23 |
-10.18 |
-10.18 |
-3.49 |
| C7H14O2 | 1,1-Dimethoxycyclopentane | -95.00 |
-4.58 |
4.41 |
-9.28 |
-11.72 |
-11.72 |
-6.77 |
| C7H14O2 | 1,1-Dimethylpropyl acetate | -128.80 |
3.39 |
21.98 |
2.05 |
-0.11 |
-0.12 |
9.71 |
| C7H14O2 | Ethyl 2-methylbutanoate | -123.35 |
3.71 |
20.88 |
4.13 |
2.21 |
2.20 |
6.79 |
| C7H14O2 | Ethyl 3-methylbutanoate | -126.00 |
5.29 |
21.19 |
4.78 |
2.90 |
2.88 |
8.50 |
| C7H14O2 | Ethyl pentanoate | -121.20 |
2.07 |
18.21 |
2.51 |
1.08 |
1.08 |
5.92 |
| C7H14O2 | Methyl 3,3-dimethylbutanoate | -122.30 |
3.77 |
20.98 |
1.69 |
-0.48 |
-0.48 |
3.86 |
| C7H14O2 | Methyl hexanoate | -118.00 |
1.41 |
16.76 |
1.51 |
0.12 |
0.12 |
3.54 |
| C7H16O2 | 1,3-Diethoxypropane | -104.30 |
0.33 |
15.88 |
-0.97 |
-2.46 |
-2.46 |
5.04 |
| C7H16O2 | 1,7-Heptanediol | -114.10 |
-4.94 |
6.18 |
-4.71 |
-6.15 |
-6.15 |
-5.00 |
| C8H8O2 | m-Methylbenzoic acid | -78.37 |
2.60 |
7.27 |
3.90 |
2.05 |
2.05 |
0.81 |
| C8H8O2 | Methyl benzoate | -66.84 |
6.12 |
8.84 |
6.11 |
4.36 |
4.36 |
5.81 |
| C8H8O2 | o-Methylbenzoic acid | -76.63 |
1.50 |
5.57 |
2.26 |
0.30 |
0.30 |
0.11 |
| C8H8O2 | p-Methylbenzoic acid | -78.97 |
2.51 |
6.61 |
3.22 |
1.39 |
1.39 |
1.00 |
| C9H10O2 | 1,3-Dioxolane-2-phenyl | -49.07 |
-6.61 |
-9.58 |
-9.78 |
-12.21 |
-12.21 |
-10.06 |
| C9H10O2 | 2,3-Dimethylbenzoic acid | -82.65 |
-0.63 |
7.96 |
-0.07 |
-2.56 |
-2.56 |
-2.07 |
| C9H10O2 | 2,4-Dimethylbenzoic acid | -84.85 |
-1.55 |
6.45 |
-1.69 |
-4.06 |
-4.06 |
-1.14 |
| C9H10O2 | 2,5-Dimethylbenzoic acid | -83.91 |
-1.43 |
7.56 |
-0.57 |
-2.95 |
-2.95 |
-1.61 |
| C9H10O2 | 2,6-Dimethylbenzoic acid | -81.64 |
-2.72 |
4.86 |
-2.52 |
-5.36 |
-5.36 |
-3.59 |
| C9H10O2 | 2-Ethylbenzoic acid | -81.43 |
2.04 |
7.93 |
3.57 |
0.79 |
0.79 |
1.33 |
| C9H10O2 | 3,4-Dimethylbenzoic acid | -86.62 |
1.37 |
10.91 |
2.65 |
0.30 |
0.30 |
-0.30 |
| C9H10O2 | 3,5-Dimethylbenzoic acid | -87.12 |
1.57 |
10.71 |
2.62 |
0.31 |
0.31 |
0.22 |
| C9H10O2 | 3-Ethylbenzoic acid | -82.89 |
2.27 |
8.98 |
4.22 |
1.86 |
1.86 |
0.77 |
| C9H10O2 | 4-Ethylbenzoic acid | -84.99 |
3.81 |
10.11 |
5.33 |
3.01 |
3.01 |
2.57 |
| C9H10O2 | Methyl 4-methylbenzoate | -74.71 |
3.70 |
10.57 |
3.06 |
0.90 |
0.90 |
4.00 |
| C10H8O2 | 1,2-Naphthalenediol | -47.92 |
1.83 |
1.06 |
2.94 |
-0.02 |
0.13 |
-3.92 |
| C10H8O2 | 1,3-Naphthalenediol | -50.48 |
-1.03 |
-3.89 |
-1.57 |
-4.31 |
-4.32 |
-4.05 |
| C10H8O2 | 1,4-Naphthalenediol | -47.08 |
-1.06 |
-2.02 |
0.33 |
-2.46 |
-2.46 |
-4.88 |
| C10H8O2 | 2,3-Naphthalenediol | -46.08 |
1.74 |
0.64 |
2.82 |
0.11 |
0.11 |
-4.95 |
| C10H10O2 | 1-Phenyl-1,3-butanedione | -58.34 |
-1.37 |
4.99 |
0.76 |
-1.77 |
-1.76 |
0.52 |
| C10H12O2 | 2,3,4-Trimethylbenzoic acid | -90.18 |
-1.33 |
13.83 |
-1.01 |
-4.05 |
-4.05 |
-1.31 |
| C10H12O2 | 2,3,5-Trimethylbenzoic acid | -91.35 |
-2.08 |
12.20 |
-0.82 |
-3.78 |
-3.78 |
-2.94 |
| C10H12O2 | 2,3,6-Trimethylbenzoic acid | -88.72 |
-3.93 |
9.39 |
-3.22 |
-6.49 |
-6.53 |
-4.66 |
| C10H12O2 | 2,4,5-Trimethylbenzoic acid | -92.30 |
-2.60 |
11.03 |
-1.95 |
-4.86 |
-4.86 |
-2.54 |
| C10H12O2 | 2,4,6-Trimethylbenzoic acid | -89.44 |
-5.54 |
6.08 |
-6.43 |
-9.53 |
-9.54 |
-5.77 |
| C10H12O2 | 2-Isopropyl benzoic acid | -85.85 |
1.13 |
10.12 |
2.55 |
-0.70 |
-0.74 |
0.00 |
| C10H12O2 | 2-Methyl-2-phenyl-1,3-dioxolane | -62.60 |
-2.95 |
-0.64 |
-5.04 |
-8.31 |
-8.31 |
-5.38 |
| C10H12O2 | 3,4,5-Trimethylbenzoic acid | -93.16 |
-0.26 |
14.64 |
1.46 |
-1.48 |
-1.46 |
-1.57 |
| C10H12O2 | 3-Isopropyl benzoic acid | -89.75 |
3.77 |
13.62 |
5.68 |
2.74 |
2.74 |
1.65 |
| C10H12O2 | 4-Isopropyl benzoic acid | -91.47 |
5.11 |
14.73 |
6.76 |
3.88 |
3.88 |
3.16 |
| C10H14O2 | 2-Isopropyl-6-methyl-pyrocatechol | -90.61 |
-1.40 |
14.85 |
0.66 |
-2.89 |
-2.76 |
-4.90 |
| C10H18O2 | Cyclohexyl butanoate | -130.40 |
2.42 |
15.60 |
0.89 |
-1.78 |
-1.79 |
4.00 |
| C10H20O2 | Ethyl octanoate | -136.20 |
1.69 |
22.87 |
2.51 |
0.34 |
0.34 |
5.93 |
| C10H22O2 | 1,10-Decanediol | -125.00 |
-9.43 |
6.63 |
-8.92 |
-11.10 |
-11.11 |
-9.12 |
| C11H8O2 | 1-Naphthoic acid | -53.33 |
5.56 |
2.94 |
5.49 |
2.41 |
2.41 |
3.85 |
| C11H8O2 | Isonaphthoic acid | -55.56 |
6.23 |
4.39 |
6.87 |
3.95 |
3.95 |
2.26 |
| C11H14O2 | 2,3,4,5-Tetramethylbenzoic acid | -95.29 |
-4.68 |
14.30 |
-4.22 |
-7.85 |
-7.86 |
-5.90 |
| C11H14O2 | 2,3,4,6-Tetramethylbenzoic acid | -95.15 |
-5.79 |
12.79 |
-5.79 |
-9.73 |
-9.73 |
-7.07 |
| C11H14O2 | 2,3,5,6-Tetramethylbenzoic acid | -95.63 |
-3.87 |
15.71 |
-3.65 |
-7.64 |
-7.64 |
-5.28 |
| C11H14O2 | p-tert-Butyl benzoic acid | -95.24 |
4.13 |
18.73 |
5.50 |
2.02 |
2.02 |
0.58 |
| C11H20O2 | Oxacyclododecan-2-one | -123.60 |
-3.96 |
9.19 |
-4.53 |
-9.19 |
-9.20 |
4.91 |
| C11H22O2 | Ethyl nonanoate | -141.10 |
1.50 |
24.32 |
2.41 |
-0.01 |
-0.01 |
5.84 |
| C11H24O2 | 1,1-Dibutoxypropane | -132.10 |
-0.52 |
19.51 |
-2.00 |
-5.15 |
-5.18 |
4.07 |
| C12H16O2 | 5,5-Dimethyl-2-phenyl-1,3-dioxane | -74.40 |
1.22 |
8.28 |
-1.12 |
-5.03 |
-5.03 |
-2.92 |
| C12H16O2 | Pentamethylbenzoic acid | -101.10 |
-5.26 |
18.46 |
-4.86 |
-9.48 |
-9.68 |
-7.51 |
| C12H22O2 | 2,2,6,6-Tetramethyl-3,5-heptanedione | -126.30 |
-6.07 |
25.49 |
-4.19 |
-9.08 |
-9.10 |
-5.79 |
| C12H24O2 | Ethyl decanoate | -146.30 |
1.59 |
26.07 |
2.61 |
-0.06 |
-0.06 |
6.05 |
| C13H8O2 | Xanthone | -23.50 |
2.96 |
-0.01 |
3.16 |
-0.46 |
-0.46 |
-0.88 |
| C13H10O2 | Phenyl benzoate | -34.00 |
5.22 |
4.53 |
6.91 |
3.69 |
4.32 |
4.96 |
| C14H8O2 | 9,10-Anthroquinone | -18.10 |
4.90 |
3.73 |
7.19 |
3.14 |
3.14 |
-3.01 |
| C14H8O2 | 9,10-Phenanthroquinone | -11.10 |
4.13 |
4.00 |
7.25 |
2.96 |
2.95 |
-5.65 |
| C3H6O3 | 1,3,5-Trioxane | -111.32 |
-7.17 |
-10.28 |
-12.97 |
-13.44 |
-13.44 |
-10.52 |
| C3H6O3 | Methyl hydroxyacetate | -133.10 |
1.10 |
6.57 |
1.71 |
0.77 |
1.00 |
2.06 |
| C3H8O3 | Glycerol | -138.10 |
-5.29 |
-4.46 |
-5.21 |
-7.38 |
-7.12 |
-6.41 |
| C4H2O3 | Maleic anhydride | -95.20 |
12.77 |
10.02 |
10.84 |
10.27 |
10.27 |
6.71 |
| C4H6O3 | Acetic anhydride | -137.10 |
-3.12 |
7.40 |
-1.51 |
-2.32 |
-2.32 |
-0.21 |
| C4H10O3 | Trimethoxymethane | -127.10 |
-2.57 |
2.71 |
-9.12 |
-10.43 |
-10.41 |
-7.38 |
| C6H14O3 | 2,5,8-Trioxanonane | -124.60 |
0.01 |
10.21 |
-3.61 |
-4.96 |
-4.96 |
2.94 |
| C7H6O3 | m-Salicylic acid | -112.10 |
1.93 |
2.07 |
3.74 |
2.06 |
2.08 |
-1.30 |
| C7H6O3 | o-Salicylic acid | -118.50 |
3.62 |
1.87 |
5.11 |
1.67 |
2.50 |
2.69 |
| C7H6O3 | p-Salicylic acid | -117.70 |
5.27 |
4.61 |
6.25 |
4.60 |
4.60 |
2.56 |
| C7H14O3 | 2,3-Butanediol, 2,3-dimethyl-, monoformate | -161.70 |
5.95 |
22.26 |
4.80 |
2.04 |
2.04 |
4.95 |
| C10H14O3 | Trimethoxymethyl benzene | -103.60 |
1.17 |
5.83 |
-1.36 |
-5.40 |
-5.40 |
-5.98 |
| C10H22O3 | 1-tert-Butoxy-3-propoxy-2-propanol | -169.20 |
-1.59 |
19.02 |
-3.76 |
-7.95 |
-9.48 |
3.59 |
| C11H24O3 | 1-Butoxy-3-tert-butyl-2-propanol | -172.80 |
-1.81 |
21.00 |
-3.93 |
-7.89 |
-7.77 |
2.93 |
| C14H10O3 | Benzoic acid, anhydride | -76.30 |
8.47 |
7.78 |
12.13 |
8.20 |
8.18 |
5.83 |
| C2H2O4 | Oxalic acid | -175.00 |
15.45 |
18.13 |
18.75 |
17.88 |
18.17 |
7.53 |
| C2H6O4 | Dioxybismethanol | -124.50 |
4.53 |
7.63 |
5.74 |
4.47 |
5.02 |
-0.73 |
| C4H4O4 | 1,4-Dioxan-2,5-dione | -146.30 |
-0.99 |
-1.73 |
-3.29 |
-4.15 |
-4.16 |
-5.30 |
| C4H6O4 | Dimethyl oxalate | -169.52 |
11.19 |
19.92 |
12.22 |
11.28 |
11.28 |
9.30 |
| C4H8O4 | 1,3,5,7-Tetroxane | -148.24 |
-7.20 |
-16.14 |
-19.43 |
-20.96 |
-20.95 |
-12.60 |
| C5H8O4 | Dimethyl malonate | -176.35 |
1.61 |
8.27 |
-0.46 |
-1.72 |
-1.72 |
4.26 |
| C5H8O4 | Ethylmalonic acid | -203.10 |
7.68 |
15.42 |
10.48 |
8.76 |
8.76 |
5.33 |
| C5H8O4 | Methylene diacetate | -186.58 |
-0.24 |
6.98 |
-2.29 |
-3.61 |
-3.61 |
2.80 |
| C5H12O4 | Tetramethoxymethane | -173.80 |
3.13 |
9.60 |
-5.30 |
-7.49 |
-7.49 |
-13.54 |
| C6H10O4 | 1,1-Diacetoxyethane | -194.20 |
-2.00 |
10.12 |
-2.48 |
-4.52 |
-4.53 |
3.39 |
| C6H10O4 | Dimethyl methylmalonate | -183.69 |
3.54 |
14.99 |
3.50 |
1.56 |
1.55 |
4.85 |
| C7H12O4 | 2,2-Diacetoxypropane | -199.30 |
-1.67 |
11.68 |
-5.09 |
-7.42 |
-7.42 |
3.72 |
| C7H12O4 | Diethyl malonate | -190.10 |
-0.36 |
11.27 |
-1.44 |
-3.29 |
-3.29 |
6.23 |
| C7H12O4 | Dimethyl dimethylmalonate | -191.86 |
6.94 |
23.44 |
7.53 |
4.98 |
4.98 |
6.83 |
| C7H16O4 | 3,5,7,9-Tetraoxyundecane | -177.10 |
-1.65 |
3.36 |
-12.20 |
-15.57 |
-15.58 |
0.14 |
| C8H16O4 | 12-Crown-4 | -150.80 |
-12.06 |
-11.07 |
-20.88 |
-24.37 |
-24.38 |
-2.25 |
| C10H6O4 | 5,8-Dihydroxy-1,4-naphthalenedione | -119.30 |
-1.03 |
-3.72 |
2.43 |
-4.94 |
-3.72 |
-2.57 |
| C10H10O4 | Dimethyl isophthalate | -150.40 |
6.48 |
11.65 |
5.67 |
2.84 |
2.84 |
6.04 |
| C10H10O4 | Dimethyl phthalate | -144.90 |
4.29 |
10.34 |
5.02 |
1.53 |
1.51 |
2.73 |
| C10H22O4 | 1-(tert-Butyldioxy)-3-propoxy-2-propanol | -157.00 |
1.20 |
26.04 |
5.41 |
0.87 |
0.08 |
8.42 |
| C11H12O4 | Benzal diacetate | -167.30 |
6.59 |
12.69 |
6.95 |
3.04 |
3.07 |
10.31 |
| C11H24O4 | 1-Butoxy-1-tert-butyldioxy-2-propanol | -161.30 |
-4.16 |
25.50 |
0.57 |
-4.39 |
-4.47 |
-0.99 |
| C12H14O4 | 1,1-Ethanediol, 2-phenyl-, diacetate | -167.30 |
-1.99 |
4.89 |
-2.11 |
-6.37 |
-6.40 |
3.77 |
| C12H14O4 | Benzyl diacetate | -161.77 |
-7.60 |
-0.65 |
-7.64 |
-11.96 |
-11.95 |
-2.01 |
| C14H6O4 | 1,4,9,10-Anthracenetetrone | -49.95 |
-4.28 |
-4.35 |
-0.07 |
-4.71 |
-4.72 |
-19.95 |
| C14H8O4 | 1,4-Dihydroxy-9,10-anthracenedione | -112.60 |
-0.08 |
-3.20 |
4.13 |
-5.16 |
-3.73 |
-3.59 |
| C14H10O4 | Diphenyl oxalate | -104.50 |
11.86 |
13.49 |
17.34 |
13.31 |
13.31 |
8.82 |
| C14H12O4 | Dimethyl naphthalene-2,6-dicarboxylate | -132.70 |
5.82 |
9.17 |
4.31 |
-0.04 |
-0.05 |
3.43 |
| C18H30O4 | p-Diacetylbenzene diethyl ketal | -189.70 |
-3.01 |
22.25 |
-5.08 |
-14.06 |
-19.79 |
5.14 |
| C3H4O5 | Tartronic acid | -227.50 |
7.42 |
10.57 |
11.87 |
10.78 |
10.82 |
1.06 |
| C5H10O5 | 1,3,5,7,9-pentaoxecane | -186.38 |
-12.75 |
-26.48 |
-29.73 |
-32.11 |
-32.11 |
-17.74 |
| C8H18O5 | 3,5,7,9,11-Pentaoxa-tridecane | -216.52 |
-8.24 |
-6.17 |
-22.52 |
-25.85 |
-25.89 |
-8.81 |
| C10H20O5 | 15-Crown-5 | -191.10 |
-17.11 |
-15.58 |
-25.94 |
-31.67 |
-31.72 |
-1.12 |
| C7H10O6 | Trimethyl methanetricarboxylate | -252.08 |
2.13 |
10.92 |
0.83 |
-1.88 |
-1.88 |
2.90 |
| C10H16O6 | Triethyl methanetricarboxylate | -280.37 |
6.56 |
22.59 |
6.64 |
2.91 |
2.89 |
13.45 |
| C11H18O6 | Triethyl 1,1,1-ethanetricarboxylate | -286.19 |
5.82 |
28.51 |
9.15 |
4.17 |
4.12 |
11.10 |
| C18H22O8 | Tetraethylpyromellitate | -353.00 |
16.67 |
36.64 |
19.28 |
10.82 |
10.73 |
21.95 |
| C22H30O8 | Tetrapropyl 1,2,4,5-benzene tetracarboxylate | -370.00 |
12.02 |
40.55 |
19.77 |
9.05 |
5.16 |
21.63 |