PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
RuC10 (BEPJIP)
5017 RuC10 (BEPJIP)
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ΔHf: 92.2 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 PULAY PM7
RuC10 (BEPJIP)
H=92.2 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.24447457 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40959235 +1 67.7727758 +1 0.0000000 +0 2 1 0
C 2.26959474 +1 103.1240789 +1 -90.9764929 +1 1 2 3
C 2.01381584 +1 79.4171016 +1 -154.1809962 +1 1 2 4
C 1.41095768 +1 119.1974178 +1 -62.4164236 +1 3 2 1
C 1.41179462 +1 72.0319567 +1 131.9015724 +1 4 1 2
C 1.42324332 +1 119.9710131 +1 55.1049713 +1 7 4 1
C 1.40981069 +1 120.2010102 +1 -1.2773915 +1 8 7 4
H 1.08180309 +1 117.7069762 +1 113.6189018 +1 2 1 3
H 1.08453046 +1 108.1067072 +1 127.6240664 +1 2 1 10
H 1.09433670 +1 120.3526450 +1 175.8473325 +1 3 2 6
H 1.08941345 +1 132.6840141 +1 -115.1372642 +1 4 1 7
H 2.17981075 +1 89.0108917 +1 -94.1096299 +1 4 1 13
H 2.18450682 +1 145.5098690 +1 5.6784389 +1 9 8 7
H 1.08201798 +1 120.1261606 +1 172.1959101 +1 6 3 2
H 1.08431453 +1 122.6944215 +1 151.4098605 +1 6 3 16
H 1.08964349 +1 120.3621801 +1 175.6140733 +1 7 4 8
H 1.09165661 +1 119.5481835 +1 176.7373636 +1 8 7 9
H 1.09314934 +1 120.4961457 +1 170.7984376 +1 9 8 15
N 1.16391594 +1 130.4020646 +1 -175.9698350 +1 5 2 1
C 1.09161492 +1 34.6782049 +1 -47.3944772 +1 14 4 1
C 1.09350423 +1 34.7333494 +1 -7.7955590 +1 15 9 8