Accuracy

pyrophosphoric acid r   1446 Pyrophosphoric acid (Geo)

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    #  Species Formula
  1436 Phosphorus trifluoride (Geo)F3P
  1437 Phosphorus trifluorideF3P
  1438 Phosphorus oxyfluorideOF3P
  1439 Phosphous oxyfluoride (Geo)OF3P
  1440 Phosphorus tetrafluorideF4P
  1441 Phosphorus tetrafluoride, anionF4P
  1442 Phosphorus pentafluoride (Geo)F5P
  1443 Phosphorus pentafluorideF5P
  1444 Phosphorus hexafluoride, anionF6P
  1445 P2H4H4P2
  1446 Pyrophosphoric acid (Geo) H4O7P2
  1447 Pyrophosphoric acidH4O7P2
  1448 P2F4 (Geo)F4P2
  1449 Methyl triphosphate anionCH6O10P3
  1450 Methyl triphosphate (Geo)CH7O10P3
  1451 Methyl triphosphateCH7O10P3
  1452 Phosphorus trioxide (Geo)O6P4
  1453 Phosphorus trioxideO6P4
  1454 Phosphorus pentoxide (Geo)O10P4
  1455 Phosphorus pentoxideO10P4
  1456 Hydrogen sulfide (HS)HS


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.
  

Pyrophosphoric acid
 <P-O(P)> <P-O(H)><O-P-O> <><><> <P=O><><> <><P-O-P> GR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     1.63565300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.62959200 +1  106.8355870 +1    0.0000000 +0     2     1     0
  O     1.60279061 +1  106.1064384 +1  110.3610336 +1     2     1     3
  O     1.48373700 +1  109.0895396 +1  128.1407191 +1     2     1     4
  P     1.63230493 +1  119.2936650 +1  -73.9005630 +1     1     2     3
  O     1.58084038 +1  110.3122667 +1  -68.1818610 +1     6     1     2
  O     1.60429617 +1  104.2678715 +1  110.8030807 +1     6     1     7
  O     1.45019786 +1  107.5985858 +1  126.3404935 +1     6     1     8
  H     1.02482871 +1  109.0554525 +1   65.6126047 +1     3     2     1
  H     1.01810612 +1  109.4663047 +1  141.4891947 +1     4     2     1
  H     1.02933623 +1  110.6342170 +1   65.8299104 +1     7     6     1
  H     1.01502413 +1  109.9844494 +1  140.7928389 +1     8     6     1