PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
V(IV)S4O(2-) (CAVWAX)
3092 V(IV)S4O(2-) (CAVWAX)
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ΔHf: -110.6 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.
CHARGE=-2 UHF PM7
V(IV)S4O(2-) (CAVWAX)
H=-110.6 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.58037039 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.29397934 +1 105.0584458 +1 0.0000000 +0 1 2 0
C 1.87099659 +1 84.1226551 +1 58.6773023 +1 3 1 2
C 1.52104887 +1 111.6450813 +1 67.5935095 +1 4 3 1
S 1.86131610 +1 112.2938287 +1 -47.2866023 +1 5 4 3
S 2.29356127 +1 111.1749188 +1 -83.9745877 +1 1 2 3
C 1.86166839 +1 95.5952609 +1 -71.1747099 +1 7 1 2
C 1.52069523 +1 111.9575939 +1 -0.3064917 +1 8 7 1
S 1.87277424 +1 111.4499222 +1 -49.2253584 +1 9 8 7
H 1.10278734 +1 105.3165977 +1 120.6519853 +1 4 3 5
H 1.11428887 +1 110.2531526 +1 114.6701928 +1 4 3 11
H 1.10141321 +1 110.9691669 +1 -120.3614415 +1 5 4 6
H 1.10301548 +1 111.1989152 +1 -120.3718404 +1 5 4 13
H 1.10140253 +1 107.3994740 +1 122.1300807 +1 8 7 9
H 1.10279781 +1 106.6627519 +1 115.8168124 +1 8 7 15
H 1.10265029 +1 111.0144375 +1 -116.9796015 +1 9 8 10
H 1.11467841 +1 111.7185374 +1 -118.9880887 +1 9 8 17