PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)o6 (felguy)
1779 Mg(II)O6 (FELGUY)
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ΔHf: -527.7 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.
PM7
Mg(II)O6 (FELGUY)
H=-527.7 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.18053661 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.96822975 +1 83.6995269 +1 0.0000000 +0 1 2 0
O 2.20328692 +1 93.6486819 +1 -177.7684835 +1 3 1 2
C 1.25285968 +1 29.1019498 +1 171.2565307 +1 4 3 1
C 1.49700196 +1 120.5818779 +1 178.8159127 +1 5 4 3
H 2.65343770 +1 121.8309204 +1 84.0693785 +1 1 2 3
H 1.58490454 +1 68.9010196 +1 -138.0035191 +1 7 1 2
H 0.97413095 +1 101.6369009 +1 56.4451512 +1 2 1 3
H 0.99317173 +1 98.3844411 +1 107.4110429 +1 2 1 9
H 1.09926607 +1 111.7250110 +1 -179.2923727 +1 6 5 4
H 1.09968083 +1 110.4907377 +1 -120.6971662 +1 6 5 11
H 1.09921517 +1 110.6709756 +1 -118.3824635 +1 6 5 12
O 2.15947156 +1 74.2471677 +1 167.2645643 +1 1 2 7
O 2.22700522 +1 74.2802634 +1 -172.2849309 +1 1 14 2
O 1.97237063 +1 86.8725859 +1 -152.6178144 +1 1 2 9
H 0.96984422 +1 105.9778260 +1 -176.5391102 +1 14 1 2
H 1.01903942 +1 95.6663367 +1 108.6768503 +1 14 1 17
H 0.97508373 +1 101.6327306 +1 -33.2922462 +1 15 1 16
H 1.00764773 +1 93.1034036 +1 -104.6355196 +1 15 1 19
C 1.26516779 +1 120.9488224 +1 50.5672053 +1 16 1 2
O 1.25310837 +1 122.5356231 +1 -1.3901946 +1 21 16 1
C 1.49802974 +1 117.0144189 +1 179.9047694 +1 21 16 22
H 1.09931196 +1 110.9658793 +1 49.2844494 +1 23 21 16
H 1.09888485 +1 111.3059295 +1 121.0491353 +1 23 21 24
H 1.09911141 +1 110.5254415 +1 120.2627774 +1 23 21 25
O 0.96154429 +1 53.8263487 +1 -38.9547771 +1 7 1 8