PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
calcium hydrogen trisoxalate
2766 Calcium hydrogen trisoxalate
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ΔHf: -697.2 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=-1 PM7
Calcium hydrogen trisoxalate
H=-697.2 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.06962725 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.19945562 +1 79.0074902 +1 0.0000000 +0 1 2 0
O 2.21852015 +1 156.4556054 +1 -25.2318059 +1 1 2 3
O 2.06844942 +1 114.4163207 +1 -146.5581315 +1 1 2 4
O 2.09380983 +1 104.3056610 +1 -116.0445376 +1 1 2 5
O 2.18463976 +1 95.1308145 +1 -163.9008947 +1 1 2 6
C 1.25072984 +1 118.3988618 +1 0.9461421 +1 2 1 3
C 1.22064610 +1 106.4897688 +1 9.7180603 +1 3 1 2
C 1.24414448 +1 115.3596867 +1 -149.4129699 +1 6 1 2
C 1.21336162 +1 106.1686790 +1 96.8224344 +1 4 1 2
C 1.25073933 +1 118.7694951 +1 95.3754511 +1 5 1 2
C 1.22079935 +1 107.1705019 +1 -125.1941673 +1 7 1 2
O 1.20594704 +1 131.6967028 +1 -176.9887915 +1 12 5 1
O 1.33515479 +1 120.4317481 +1 -164.3767783 +1 13 7 1
O 1.20611825 +1 131.8222848 +1 169.7803144 +1 8 2 1
O 1.33500010 +1 120.4508620 +1 161.1957379 +1 9 3 1
O 1.21935673 +1 132.0693395 +1 174.4185995 +1 10 6 1
O 1.34880143 +1 119.3929315 +1 -176.2229071 +1 11 4 1
H 0.99082249 +1 113.7243247 +1 2.6390115 +1 15 13 7
H 0.99144288 +1 113.6304121 +1 -2.7427257 +1 17 9 3
H 1.00066348 +1 110.6260140 +1 -179.3961187 +1 19 11 4