PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
calcium hydrogen trisoxalate r
2765 Calcium hydrogen trisoxalate (Geo)
(Previous)
(Back)
(Next)
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=-1 PM7
Calcium hydrogen trisoxalate
<Ca-O> <Ca-O> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.29459300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.51623700 +1 72.1518375 +1 0.0000000 +0 1 2 0
O 2.19144283 +1 143.0910395 +1 -16.2962098 +1 1 2 3
O 2.05911028 +1 96.9594117 +1 -145.8575637 +1 1 2 4
O 2.06767546 +1 101.9969086 +1 -126.2437624 +1 1 2 5
O 2.16142013 +1 70.3887998 +1 -159.2592885 +1 1 2 6
C 1.24647050 +1 106.8198120 +1 36.0835661 +1 2 1 3
C 1.21349474 +1 102.1180717 +1 -10.7418590 +1 3 1 2
C 1.24903132 +1 115.2101362 +1 -124.4686943 +1 6 1 2
C 1.21629922 +1 106.3154627 +1 79.4586644 +1 4 1 2
C 1.26273732 +1 117.1381950 +1 57.2898969 +1 5 1 2
C 1.23606296 +1 103.1752458 +1 -72.6205773 +1 7 1 2
O 1.20567560 +1 130.7585124 +1 171.7640443 +1 12 5 1
O 1.31488821 +1 121.4691105 +1 129.9481087 +1 13 7 1
O 1.22455734 +1 129.9705983 +1 124.3109778 +1 8 2 1
O 1.34279669 +1 120.6812783 +1 163.7687260 +1 9 3 1
O 1.21561361 +1 132.3142455 +1 168.1485008 +1 10 6 1
O 1.34490258 +1 119.8495684 +1 -169.7764159 +1 11 4 1
H 1.03807702 +1 110.8536984 +1 -19.8563156 +1 15 13 7
H 0.98932253 +1 113.4148046 +1 -1.2227866 +1 17 9 3
H 1.00091952 +1 110.7627136 +1 -179.9761893 +1 19 11 4