PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(v)o5 (htoasp)
3999 As(V)O5 (HTOASP)
(Previous)
(Back)
(Next)
ΔHf: -195.1 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
As(V)O5 (HTOASP)
H=-195.1 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.83471729 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.80937918 +1 87.2809490 +1 0.0000000 +0 1 2 0
O 1.77439150 +1 90.8888306 +1 -119.8027071 +1 1 2 3
O 1.80755959 +1 90.9840820 +1 -114.2058448 +1 1 2 4
C 1.40195386 +1 115.9904877 +1 -3.5385769 +1 2 1 3
C 1.54841988 +1 109.7264276 +1 6.7348690 +1 6 2 1
C 1.40810398 +1 115.4297186 +1 178.0851261 +1 5 1 2
C 1.54947214 +1 110.2092958 +1 3.4864466 +1 8 5 1
H 0.98497315 +1 113.3485754 +1 1.8751635 +1 4 1 2
H 1.10695093 +1 106.5798132 +1 -122.0381672 +1 6 2 7
H 1.10657729 +1 105.5935040 +1 -116.5181909 +1 6 2 11
H 1.10665463 +1 112.4568845 +1 -124.2227453 +1 7 6 2
H 1.10658637 +1 112.6532909 +1 -124.7511212 +1 7 6 13
H 1.10654700 +1 105.3671126 +1 121.6101481 +1 8 5 9
H 1.10686616 +1 106.0105219 +1 116.4178540 +1 8 5 15
H 1.10709139 +1 112.3085802 +1 119.6231013 +1 9 8 5
H 1.10726898 +1 112.3838903 +1 124.4841413 +1 9 8 17
O 1.40648251 +1 110.4393892 +1 118.7326287 +1 9 8 18