Accuracy

triphenyl phosphate   1424 Triphenyl phosphate

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    #  Species Formula
  1414 Ethylene phosphateC2H5O4P
  1415 Dimethyl phosphate anion (Geo)C2H6O4P
  1416 Dimethyl phosphate anionC2H6O4P
  1417 Dimethyl hydrogen phosphateC2H7O4P
  1418 Dimethyl hydrogen phosphate (Geo)C2H7O4P
  1419 Methyl ethyl phosphate anionC3H8O4P
  1420 Trimethyl phosphate (Geo)C3H9O4P
  1421 Trimethyl phosphateC3H9O4P
  1422 Triethyl phosphateC6H15O4P
  1423 Tri-n-butyl phosphateC12H27O4P
  1424 Triphenyl phosphate C18H15O4P
  1425 PO(OCN)3C3N3O4P
  1426 PO(OCN)3 (Geo)C3N3O4P
  1427 (C2H4)(PO4H2)-OHC2H7O5P
  1428 (C2H4)(PO4H)-OMe, anionC3H8O5P
  1429 Phosphorus monofluoride (triplet)FP
  1430 CH2=P-FCH2FP
  1431 CH2=P-F (Geo)CH2FP
  1432 FPOOFP
  1433 Phosphorus difluorideF2P
  1434 OPF2OF2P


ΔHf: -144.4 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.
  

Triphenyl phosphate
 H=-144.4 HR=PW91D
  P     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.44767826 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.65697447 +1  124.3565367 +1    0.0000000 +0     1     2     0
  C     2.66380352 +1  129.5165005 +1   88.4815406 +1     1     2     3
  C     2.64590085 +1  132.3053581 +1  135.1440237 +1     1     2     4
  O     1.37561337 +1   28.9986740 +1  -72.2962282 +1     3     1     2
  O     1.37639525 +1   29.2866122 +1   -4.3408385 +1     5     1     2
  O     1.37707901 +1   28.3801050 +1   39.0824332 +1     4     1     2
  C     1.39942352 +1  118.3285938 +1  -98.7352155 +1     3     1     6
  C     1.39116909 +1  118.5252562 +1 -157.1540172 +1     9     3     1
  C     1.39480395 +1  120.4346721 +1    0.2557569 +1    10     9     3
  C     1.39472028 +1  120.1966247 +1   -0.5058691 +1    11    10     9
  C     1.39161312 +1  120.5431306 +1    0.4600118 +1    12    11    10
  C     1.39657516 +1  114.7194387 +1  111.1633666 +1     4     1     8
  C     1.39249924 +1  118.5180029 +1  158.2711311 +1    14     4     1
  C     1.39364023 +1  120.5604885 +1    0.3440019 +1    15    14     4
  C     1.39555543 +1  120.1395168 +1    0.3688086 +1    16    15    14
  C     1.39013384 +1  120.4253353 +1   -0.6842747 +1    17    16    15
  C     1.39872893 +1  112.0948324 +1  115.5393414 +1     5     1     7
  C     1.39197159 +1  118.5216611 +1  158.0696081 +1    19     5     1
  C     1.39433041 +1  120.5449695 +1    0.0524594 +1    20    19     5
  C     1.39516888 +1  120.1793134 +1    0.7489284 +1    21    20    19
  C     1.40177460 +1  122.4645428 +1  158.5333357 +1     5     1    19
  H     1.08836562 +1  120.9342217 +1  179.7476506 +1     9     3    10
  H     1.08881015 +1  119.6563498 +1  179.5692369 +1    10     9    11
  H     1.08658906 +1  119.8658184 +1  179.8969100 +1    11    10    12
  H     1.08878353 +1  119.7838987 +1  179.8449642 +1    12    11    13
  H     1.08799968 +1  120.8263872 +1 -179.5398124 +1    13    12    11
  H     1.08812005 +1  121.4187471 +1  179.6360348 +1    14     4    15
  H     1.08886704 +1  119.5311235 +1  179.9813311 +1    15    14    16
  H     1.08655191 +1  119.9773001 +1 -179.9358425 +1    16    15    17
  H     1.08869192 +1  119.8402302 +1 -179.6413577 +1    17    16    18
  H     1.08784912 +1  120.9819039 +1 -179.9390523 +1    18    17    16
  H     1.08995468 +1  120.9063900 +1  179.0268579 +1    19     5    20
  H     1.08885274 +1  119.6368855 +1  179.9029113 +1    20    19    21
  H     1.08642524 +1  119.9385558 +1  179.5860808 +1    21    20    22
  H     1.08858040 +1  119.8350970 +1  179.1033475 +1    22    21    20
  H     1.08854244 +1  120.2595133 +1   24.7577700 +1    23     5     1