PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)o6 (boltif)
2757 Ca(II)O6 (BOLTIF)
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ΔHf: -403.0 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)O6 (BOLTIF)
H=-403.0 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.05248847 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.05154597 +1 91.5067188 +1 0.0000000 +0 1 2 0
O 2.42462869 +1 96.9866355 +1 -73.5608864 +1 1 2 3
C 1.24602690 +1 121.0616309 +1 -23.8476981 +1 2 1 3
C 1.40050160 +1 126.6842951 +1 13.7020134 +1 5 2 1
C 1.24698519 +1 120.8540838 +1 25.7013013 +1 3 1 2
C 1.51115694 +1 114.7921722 +1 179.5683093 +1 5 2 6
C 1.51017842 +1 114.8232753 +1 163.7284979 +1 7 3 1
H 1.08540033 +1 116.4979086 +1 -176.8671371 +1 6 5 2
H 1.09627801 +1 111.1777975 +1 -125.8108001 +1 8 5 2
H 1.09791021 +1 111.3491617 +1 120.2965581 +1 8 5 11
H 1.09697510 +1 110.5865020 +1 119.8842279 +1 8 5 12
H 1.09893281 +1 111.2332842 +1 -0.2683527 +1 9 7 3
H 1.09602929 +1 111.1696706 +1 120.3637782 +1 9 7 14
H 1.09694495 +1 110.7588385 +1 119.9141500 +1 9 7 15
H 0.97159039 +1 110.2358346 +1 92.7969628 +1 4 1 2
H 0.97330034 +1 110.4410562 +1 113.6469136 +1 4 1 17
O 2.05096868 +1 70.0347331 +1 162.0395289 +1 1 4 2
O 2.04986423 +1 100.6836294 +1 86.9161669 +1 1 2 5
O 2.42294297 +1 69.9713503 +1 68.1152570 +1 1 2 20
C 1.24559687 +1 121.6356604 +1 90.6027624 +1 19 1 3
C 1.24664997 +1 121.4861448 +1 -175.6663402 +1 20 1 2
H 0.97112792 +1 110.8049149 +1 -104.4274837 +1 21 1 2
H 0.97357722 +1 110.3210107 +1 113.9328494 +1 21 1 24
C 1.39904594 +1 126.4859534 +1 -15.4465706 +1 23 20 1
C 1.51123512 +1 114.7824533 +1 -169.0978881 +1 22 19 1
C 1.51029223 +1 114.8061477 +1 -178.7759924 +1 23 20 26
H 1.08552640 +1 116.4893769 +1 179.6462504 +1 26 23 20
H 1.09632812 +1 111.0664926 +1 -122.7296414 +1 27 22 19
H 1.09799706 +1 111.3548759 +1 120.1687486 +1 27 22 30
H 1.09682230 +1 110.7269298 +1 119.9680828 +1 27 22 31
H 1.09903239 +1 111.2016163 +1 -0.7888628 +1 28 23 20
H 1.09591086 +1 111.1677417 +1 120.3000256 +1 28 23 33
H 1.09683492 +1 110.8103914 +1 119.9420374 +1 28 23 34