PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)(cp)2o2 (teyyif)
2745 Ca(II)(Cp)2O2 (TEYYIF)
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ΔHf: -95.7 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
Ca(II)(Cp)2O2 (TEYYIF)
H=-95.7 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.16963352 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.17773971 +1 108.2522614 +1 0.0000000 +0 1 2 0
C 2.80364787 +1 109.6165519 +1 -130.3550204 +1 1 2 3
C 2.82846416 +1 119.9570305 +1 -103.5109871 +1 1 2 4
C 1.41231053 +1 77.7730181 +1 -89.8682183 +1 5 1 2
C 1.41380306 +1 108.3364576 +1 62.2306477 +1 6 5 1
C 1.42068066 +1 107.5834095 +1 -1.0184943 +1 7 6 5
C 1.47920882 +1 125.9587606 +1 -174.6605788 +1 8 7 6
C 1.53068722 +1 111.2060904 +1 55.7545169 +1 9 8 7
C 1.41974005 +1 116.8477124 +1 51.5621280 +1 2 1 3
C 1.41472325 +1 70.3456662 +1 155.1612380 +1 4 1 2
C 1.41332305 +1 76.2103909 +1 -115.6603790 +1 4 1 12
C 1.41516384 +1 108.2728640 +1 63.4415328 +1 13 4 1
C 1.42209557 +1 107.4639271 +1 -66.4222969 +1 12 4 1
C 1.47892895 +1 126.1789426 +1 175.6716709 +1 15 12 4
C 1.44326813 +1 114.4391014 +1 -159.7466852 +1 3 1 2
C 1.42101705 +1 117.1135351 +1 -134.5108616 +1 3 1 17
H 2.21921191 +1 80.6399460 +1 135.8769716 +1 5 1 6
H 1.06888477 +1 122.7970127 +1 99.2101901 +1 5 1 19
H 1.06644437 +1 125.5711082 +1 175.2786711 +1 6 5 7
H 1.06528234 +1 126.2048531 +1 173.6819504 +1 7 6 8
H 1.11158543 +1 110.7906571 +1 123.1009542 +1 9 8 10
H 1.11249140 +1 110.2164065 +1 115.9668803 +1 9 8 23
H 1.10494502 +1 111.3107084 +1 173.9290945 +1 10 9 8
H 1.10413941 +1 113.0028634 +1 123.8212641 +1 10 9 25
H 1.09745239 +1 110.4416043 +1 170.3327207 +1 11 2 1
H 1.10551459 +1 105.2438642 +1 -116.3943215 +1 11 2 27
H 1.09551999 +1 110.6966881 +1 -121.1720798 +1 11 2 28
H 1.06825681 +1 126.0567270 +1 -174.4323758 +1 12 4 15
H 1.06905026 +1 122.7523166 +1 -123.8815490 +1 4 1 13
H 1.06729419 +1 125.5973919 +1 175.2642259 +1 13 4 14
H 1.06643763 +1 126.3546456 +1 172.5544658 +1 14 13 4
H 1.11004833 +1 110.3464015 +1 167.0574823 +1 16 15 12
H 1.11199249 +1 110.4064237 +1 -116.1296044 +1 16 15 34
H 1.10425399 +1 108.7702753 +1 -174.9562465 +1 17 3 1
H 1.10651219 +1 108.4846288 +1 118.4377274 +1 17 3 36
H 1.09759433 +1 109.7411648 +1 -170.7371952 +1 18 3 1
H 1.10042057 +1 110.9340797 +1 -122.1396113 +1 18 3 38
H 1.09820471 +1 105.7109864 +1 -120.8851499 +1 18 3 39
C 1.06947084 +1 31.0259284 +1 -55.9279734 +1 19 5 1