PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Tc(VII)N6(plus) (WACSAU)
4924 Tc(VII)N6(+) (WACSAU)
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ΔHf: 245.0 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.
UHF CHARGE=1 PM7
Tc(VII)N6(+) (WACSAU)
H=245.0 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.00749226 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.00764201 +1 82.0490978 +1 0.0000000 +0 1 2 0
N 2.00760723 +1 172.5145895 +1 43.0059115 +1 1 2 3
N 2.00726453 +1 93.0763754 +1 92.7268525 +1 1 2 3
N 2.00822909 +1 92.8402140 +1 174.8579274 +1 1 2 5
N 2.00741776 +1 92.6637677 +1 -82.1756670 +1 1 2 6
C 1.34998139 +1 113.0628497 +1 0.1776164 +1 2 1 3
C 1.42691488 +1 125.2657741 +1 179.5582270 +1 8 2 1
C 1.36637100 +1 120.2373887 +1 179.1074722 +1 9 8 2
C 1.42693713 +1 120.9250712 +1 0.0051804 +1 10 9 8
C 1.36626518 +1 120.9450922 +1 0.2629538 +1 11 10 9
C 1.45559021 +1 115.9061795 +1 179.5859260 +1 8 2 9
C 1.34989583 +1 112.9980886 +1 50.9942812 +1 4 1 2
C 1.42695712 +1 125.2266565 +1 179.0763817 +1 14 4 1
C 1.36623421 +1 120.2402771 +1 179.2365000 +1 15 14 4
C 1.42685930 +1 120.9281417 +1 -0.0509134 +1 16 15 14
C 1.36631150 +1 120.9228292 +1 0.2213007 +1 17 16 15
C 1.35002255 +1 112.9937090 +1 -174.2374293 +1 5 1 2
C 1.34983179 +1 113.0256747 +1 -91.8545555 +1 6 1 2
C 1.42694055 +1 125.2435111 +1 179.3468945 +1 20 6 1
C 1.36628137 +1 120.2399688 +1 179.3037779 +1 21 20 6
C 1.42680845 +1 120.9323342 +1 -0.0175277 +1 22 21 20
C 1.36631417 +1 120.9311522 +1 0.1639348 +1 23 22 21
C 1.34991920 +1 113.0476575 +1 92.7221240 +1 7 1 2
H 1.02014686 +1 128.5747321 +1 176.8258562 +1 2 1 8
H 1.02013531 +1 128.5855311 +1 177.1705045 +1 3 1 2
H 1.02009909 +1 128.6176801 +1 176.3949369 +1 4 1 14
H 1.02010465 +1 128.6661434 +1 176.9320371 +1 5 1 19
H 1.02009109 +1 128.6095680 +1 176.6689837 +1 6 1 20
H 1.02011351 +1 128.6082944 +1 176.8317374 +1 7 1 25
H 1.08994509 +1 118.6639437 +1 179.9969099 +1 9 8 10
H 1.09363028 +1 120.7895637 +1 -179.9583874 +1 10 9 11
H 1.09367148 +1 118.2796928 +1 179.9526855 +1 11 10 12
H 1.08993939 +1 121.0930955 +1 179.9696363 +1 12 11 10
H 1.08994799 +1 118.6738916 +1 179.9750540 +1 15 14 16
H 1.09364791 +1 120.7805511 +1 -179.9728994 +1 16 15 17
H 1.09363454 +1 118.2912142 +1 179.9726988 +1 17 16 18
H 1.08994347 +1 121.0738025 +1 -179.9720933 +1 18 17 16
H 1.08995404 +1 118.6705286 +1 179.9856773 +1 21 20 22
H 1.09364334 +1 120.7834605 +1 -179.9731401 +1 22 21 23
H 1.09366337 +1 118.2932749 +1 179.9794829 +1 23 22 24
H 1.08991073 +1 121.0851501 +1 -179.9660390 +1 24 23 22