Accuracy

triphenyl phosphate   2004 Triphenyl phosphate

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    #  Species Formula
  1994 Dimethyl phosphate anion (Geo)C2H6O4P
  1995 Dimethyl phosphate anionC2H6O4P
  1996 Dimethyl hydrogen phosphateC2H7O4P
  1997 Dimethyl hydrogen phosphate (Geo)C2H7O4P
  1998 Methyl ethyl phosphate anionC3H8O4P
  1999 Trimethyl phosphate (Geo)C3H9O4P
  2000 Trimethyl phosphateC3H9O4P
  2001 Triethyl phosphateC6H15O4P
  2002 Li(I)O4P (CEJQAJ) (Geo)H22LiC8O4P
  2003 Tri-n-butyl phosphateC12H27O4P
  2004 Triphenyl phosphate C18H15O4P
  2005 PO(OCN)3C3N3O4P
  2006 PO(OCN)3 (Geo)C3N3O4P
  2007 (C2H4)(PO4H2)-OHC2H7O5P
  2008 (C2H4)(PO4H)-OMe, anionC3H8O5P
  2009 Phosphorus monofluoride (triplet)FP
  2010 CH2=P-FCH2FP
  2011 CH2=P-F (Geo)CH2FP
  2012 FPOOFP
  2013 Phosphorus difluorideF2P
  2014 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.
  
 PM7
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