PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
V(IV)O6(2-) (BOBWEU)
3060 V(IV)O6(2-) (BOBWEU)
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ΔHf: -275.3 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)O6(2-) (BOBWEU)
H=-275.3 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.94022108 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.94191772 +1 84.5774129 +1 0.0000000 +0 1 2 0
O 1.94132031 +1 90.9565766 +1 94.3359221 +1 1 2 3
O 1.94069988 +1 173.1660358 +1 -49.3020471 +1 1 2 4
O 1.94049596 +1 90.3803157 +1 139.9190134 +1 1 2 5
O 1.94212135 +1 94.5501586 +1 84.4995125 +1 1 2 6
C 1.31023413 +1 111.8870183 +1 -0.7400717 +1 2 1 3
C 1.31006336 +1 111.8110111 +1 0.3736252 +1 3 1 2
C 1.38203833 +1 124.3155626 +1 179.7413454 +1 9 3 1
C 1.41498095 +1 118.9921400 +1 -179.6524157 +1 10 9 3
C 1.37670550 +1 121.2013172 +1 0.0306165 +1 11 10 9
C 1.38192551 +1 124.3575686 +1 -179.3574291 +1 8 2 1
C 1.31006625 +1 111.8058163 +1 -173.0170759 +1 4 1 2
C 1.31016163 +1 111.8148184 +1 47.4648172 +1 5 1 2
C 1.38180835 +1 124.3447831 +1 -178.2332490 +1 15 5 1
C 1.41508415 +1 118.9972691 +1 -179.5586210 +1 16 15 5
C 1.37668065 +1 121.2093164 +1 -0.0624900 +1 17 16 15
C 1.38202208 +1 124.3192348 +1 178.6008129 +1 14 4 1
C 1.30991077 +1 111.9680098 +1 95.1384835 +1 6 1 2
C 1.30983578 +1 111.9124794 +1 -90.9438792 +1 7 1 2
C 1.38192611 +1 124.4001567 +1 -179.1896422 +1 21 7 1
C 1.41510104 +1 118.9809720 +1 -179.5659758 +1 22 21 7
C 1.37661308 +1 121.2261283 +1 0.0308672 +1 23 22 21
C 1.41500654 +1 121.2067716 +1 -0.0477423 +1 24 23 22
H 1.07780865 +1 120.2953861 +1 -179.9967975 +1 10 9 11
H 1.08141814 +1 118.3562692 +1 179.9578820 +1 11 10 12
H 1.08146441 +1 120.4347872 +1 179.9459115 +1 12 11 10
H 1.07776722 +1 120.3245558 +1 0.4460102 +1 13 8 2
H 1.07782110 +1 120.3365585 +1 179.9135641 +1 16 15 17
H 1.08132710 +1 118.3491032 +1 179.9621099 +1 17 16 18
H 1.08146415 +1 120.4389963 +1 179.9384480 +1 18 17 16
H 1.07779146 +1 120.3336052 +1 0.1932187 +1 19 14 4
H 1.07781782 +1 120.3598488 +1 -179.9270859 +1 22 21 23
H 1.08142131 +1 118.3300815 +1 179.9598479 +1 23 22 24
H 1.08140980 +1 120.4370269 +1 -179.9616401 +1 24 23 25
H 1.07770350 +1 120.7052452 +1 -179.9930404 +1 25 24 23