PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
RuC10 (JODLIX)
5013 RuC10 (JODLIX)
(Previous)
(Back)
(Next)
ΔHf: 74.9 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
RuC10 (JODLIX)
H=74.9 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.03791849 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.42374350 +1 79.7334745 +1 0.0000000 +0 2 1 0
C 2.27702086 +1 142.8718819 +1 34.6273309 +1 1 2 3
C 1.42118845 +1 71.6866165 +1 -115.1215183 +1 4 1 2
C 1.40809339 +1 120.2224936 +1 -54.6848098 +1 5 4 1
C 1.43118559 +1 119.3978184 +1 -3.7991842 +1 6 5 4
C 1.39339993 +1 120.3208718 +1 3.8736510 +1 7 6 5
C 1.40823089 +1 70.8814629 +1 -132.3646693 +1 4 1 5
H 1.07990450 +1 120.8187207 +1 -103.3293688 +1 3 2 1
H 1.07988655 +1 120.8544289 +1 -153.3482296 +1 3 2 10
H 2.18409332 +1 85.9037285 +1 95.4222004 +1 2 1 3
H 1.80541587 +1 65.5446637 +1 87.6878261 +1 12 2 1
H 2.18356924 +1 85.5146835 +1 120.2622569 +1 2 1 12
H 1.80528293 +1 65.5993168 +1 88.5327519 +1 14 2 1
H 1.09089406 +1 131.4930063 +1 -113.9146456 +1 4 1 9
H 1.09165389 +1 119.4826257 +1 -177.3752065 +1 5 4 6
H 1.08939948 +1 120.6986884 +1 -173.5105929 +1 6 5 7
H 1.09158377 +1 118.9238560 +1 -177.6130700 +1 7 6 8
H 1.09089004 +1 120.8633529 +1 -177.7552306 +1 8 7 6
H 1.09015154 +1 120.6784963 +1 -128.1904496 +1 9 4 1
C 1.08011159 +1 34.0042017 +1 -14.5475875 +1 12 2 13
C 1.08002126 +1 34.0425159 +1 -14.5333895 +1 14 2 15