PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)o8 (gebpae)
2764 Ca(II)O8 (GEBPAE)
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ΔHf: -611.4 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
Ca(II)O8 (GEBPAE)
H=-611.4 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.10403180 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.41024174 +1 119.5887919 +1 0.0000000 +0 1 2 0
O 2.14615864 +1 79.1418227 +1 59.1513820 +1 1 2 3
N 2.24852905 +1 140.8725514 +1 14.7651158 +1 4 1 2
C 1.25118812 +1 115.7659784 +1 -68.1933044 +1 2 1 3
C 1.23574469 +1 109.7755182 +1 -5.5576057 +1 4 1 5
O 2.57226936 +1 68.9005733 +1 -101.3494709 +1 1 2 4
H 1.00671438 +1 148.6144959 +1 -8.7854849 +1 5 4 1
H 0.99884491 +1 93.7394297 +1 175.6325191 +1 5 4 9
H 0.97053833 +1 105.5785546 +1 -6.1825361 +1 8 1 2
H 0.97437964 +1 103.6165239 +1 -108.9924782 +1 8 1 11
H 0.97371162 +1 113.3480744 +1 -43.5034563 +1 3 1 2
H 0.97043955 +1 113.1995356 +1 117.7163275 +1 3 1 13
O 2.10122536 +1 104.6831599 +1 -57.9156541 +1 1 2 8
O 2.15177438 +1 155.9491587 +1 -96.4118798 +1 1 2 15
O 2.62760084 +1 65.7306712 +1 39.0647039 +1 1 2 16
O 2.41528044 +1 87.7490122 +1 -62.4212983 +1 1 2 17
C 1.25141462 +1 115.8449019 +1 -163.4984582 +1 15 1 2
C 1.23658949 +1 109.5073716 +1 111.2337939 +1 16 1 2
H 0.96887702 +1 104.6593622 +1 111.7540836 +1 17 1 2
H 0.97340014 +1 101.9682492 +1 -108.2637187 +1 17 1 21
H 0.97423947 +1 113.2576183 +1 62.8444497 +1 18 1 2
H 0.97024631 +1 112.8718330 +1 117.3049597 +1 18 1 23
O 1.21321685 +1 130.4846389 +1 -175.9995126 +1 19 15 1
N 1.35665522 +1 120.2208304 +1 171.2943817 +1 20 16 1
H 1.00641095 +1 120.1579988 +1 179.3430190 +1 26 20 16
H 0.99871711 +1 122.1711060 +1 178.0177941 +1 26 20 27
O 1.21307779 +1 130.7413227 +1 -174.2549195 +1 6 2 1