PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Tc(Cp)2C (VIXRAV)
4920 Tc(Cp)2C (VIXRAV)
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ΔHf: 94.8 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 PM7
Tc(Cp)2C (VIXRAV)
H=94.8 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.35994544 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.90308428 +1 44.9241791 +1 0.0000000 +0 2 1 0
C 2.43933980 +1 57.4095673 +1 171.1682220 +1 1 2 3
C 1.42401335 +1 71.2747959 +1 -80.2155878 +1 4 1 2
C 1.42461845 +1 107.7048482 +1 63.8116752 +1 5 4 1
C 2.33623894 +1 179.9974656 +1 -143.6341779 +1 1 2 4
C 1.43116411 +1 73.8556007 +1 142.7039527 +1 7 1 2
C 1.42274400 +1 107.9271047 +1 66.3195408 +1 8 7 1
C 1.42558504 +1 108.3020217 +1 -0.1397432 +1 9 8 7
C 1.43089526 +1 73.8918183 +1 114.3218037 +1 7 1 8
C 1.53192987 +1 103.3012740 +1 108.3508002 +1 3 2 1
C 1.54596858 +1 107.2619092 +1 166.6509943 +1 12 3 2
C 1.53681119 +1 106.8181429 +1 -7.1893955 +1 13 12 3
C 1.53021528 +1 149.2892509 +1 173.4017605 +1 3 2 12
H 1.07340071 +1 124.8098673 +1 29.0308773 +1 2 1 3
H 2.23228379 +1 86.8859378 +1 103.5474414 +1 2 1 16
H 1.07200826 +1 126.4591176 +1 -121.1922117 +1 4 1 5
H 1.07177525 +1 125.9697606 +1 173.9113022 +1 5 4 6
H 1.07372869 +1 125.9552035 +1 172.2121726 +1 6 5 4
H 1.07308072 +1 125.4611142 +1 123.0167083 +1 7 1 11
H 1.07259787 +1 125.6693788 +1 174.3519355 +1 8 7 9
H 1.07222975 +1 126.0322009 +1 174.4274708 +1 9 8 10
H 1.07170879 +1 125.7977733 +1 174.9383850 +1 10 9 8
H 1.07572012 +1 125.2727545 +1 120.2351776 +1 11 7 1
H 1.11926238 +1 61.6532720 +1 -70.6581245 +1 3 2 15
H 1.10471063 +1 110.1487903 +1 -120.2701439 +1 12 3 13
H 1.10235039 +1 115.1896559 +1 -118.0387843 +1 12 3 27
H 1.10183287 +1 110.5635520 +1 120.4679387 +1 13 12 14
H 1.09987858 +1 111.2893116 +1 117.7443086 +1 13 12 29
H 1.10002564 +1 111.6242197 +1 142.1157532 +1 14 13 12
H 1.10084669 +1 110.7669757 +1 118.9144486 +1 14 13 31
H 1.10243033 +1 111.2543873 +1 -29.7051001 +1 15 3 2
H 1.10259672 +1 114.0236798 +1 119.6714956 +1 15 3 33
C 1.07240719 +1 31.1000472 +1 56.5035093 +1 17 2 1