PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
H3Fe(III)(Ox)3
3388 H3Fe(III)(Ox)3
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ΔHf: -516.8 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.
UHF PULAY PM7
H3Fe(III)(Ox)3
H=-516.8 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.96200234 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.02843122 +1 83.7447118 +1 0.0000000 +0 1 2 0
O 1.95469453 +1 98.7334933 +1 -76.7436761 +1 1 2 3
O 2.03131621 +1 83.9880051 +1 177.7119305 +1 1 4 2
O 1.94869282 +1 99.3680594 +1 -176.9038279 +1 1 2 3
O 2.01768182 +1 78.1494566 +1 -80.8189453 +1 1 2 6
C 1.28681675 +1 114.5513193 +1 14.5463615 +1 2 1 3
C 1.24674851 +1 108.1558179 +1 -13.3273215 +1 3 1 2
C 1.28882789 +1 114.5828676 +1 -163.7619685 +1 4 1 2
C 1.24605583 +1 107.9557389 +1 87.5474217 +1 5 1 6
C 1.29383693 +1 116.9669179 +1 -61.8091001 +1 6 1 2
C 1.25239306 +1 108.9822433 +1 88.9358166 +1 7 1 2
O 1.18838997 +1 130.1492663 +1 169.3251554 +1 12 6 1
O 1.30527838 +1 120.9254891 +1 -174.1438660 +1 13 7 1
O 1.19685658 +1 130.7196149 +1 171.0445030 +1 10 4 1
O 1.31964825 +1 118.5662218 +1 -173.4898304 +1 11 5 1
O 1.19725589 +1 130.9286107 +1 171.1502424 +1 8 2 1
O 1.31924773 +1 118.5842360 +1 -172.6132303 +1 9 3 1
H 1.01046820 +1 114.4372154 +1 1.5179927 +1 15 13 7
H 1.01514593 +1 111.7458444 +1 179.9228260 +1 17 11 5
H 1.01555315 +1 111.6889634 +1 179.9476326 +1 19 9 3