PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)n6 (cdenic)
5375 Cd(II)N6 (CDENIC)
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ΔHf: 12.9 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Cd(II)N6 (CDENIC)
H=12.9 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.51183130 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.51473459 +1 72.2418605 +1 0.0000000 +0 1 2 0
N 1.92072741 +1 91.0742950 +1 -88.4203629 +1 1 2 3
S 2.78038246 +1 179.9973917 +1 59.5287197 +1 4 1 2
N 2.50934749 +1 88.9211563 +1 178.3015747 +1 1 4 2
N 2.50479095 +1 106.0118550 +1 179.7741259 +1 1 2 3
N 1.92111860 +1 89.4546327 +1 -89.3853622 +1 1 2 7
C 1.49239496 +1 108.9453854 +1 163.8756424 +1 6 1 3
C 1.49288511 +1 108.9787338 +1 163.8315818 +1 7 1 2
C 1.18121298 +1 179.0821762 +1 -63.3371814 +1 8 1 2
S 1.59923927 +1 179.7361294 +1 -167.4614275 +1 11 1 7
H 2.16929191 +1 136.2885330 +1 7.8451287 +1 2 1 3
H 1.78981890 +1 64.0952282 +1 51.9761633 +1 13 2 1
H 2.16895059 +1 136.2424990 +1 8.0170554 +1 3 1 2
H 1.78963058 +1 64.1035879 +1 51.8884513 +1 15 3 1
H 1.01364198 +1 110.4572945 +1 129.9996908 +1 2 1 13
H 1.01505004 +1 106.9816741 +1 118.2712172 +1 2 1 17
H 1.01510579 +1 106.9893831 +1 -111.8665655 +1 3 1 15
H 1.01366008 +1 110.4378657 +1 -118.2457324 +1 3 1 19
H 1.01535393 +1 106.7233583 +1 119.9596592 +1 6 1 9
H 1.01377501 +1 110.4924028 +1 118.0951758 +1 6 1 21
H 1.01375616 +1 110.6252837 +1 -122.0175923 +1 7 1 10
H 1.01535778 +1 106.6462721 +1 -118.1159129 +1 7 1 23
H 1.11461938 +1 108.2945449 +1 -74.3719070 +1 9 6 1
H 1.10982384 +1 112.0868954 +1 -118.0304862 +1 9 6 25
H 1.11461713 +1 108.2885321 +1 -74.0893497 +1 10 7 1
H 1.10977751 +1 112.0502509 +1 -118.0009029 +1 10 7 27
C 1.11449921 +1 36.3579645 +1 -38.4781025 +1 14 13 2
C 1.11000919 +1 39.6126068 +1 -35.4583170 +1 15 3 16
C 1.18123451 +1 179.9591056 +1 -18.7121910 +1 4 1 7