PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Re(III)(Cp)2(plus) (DAXJIV)
7418 Re(III)(Cp)2(+) (DAXJIV)
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ΔHf: 338.0 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
Re(III)(Cp)2(+) (DAXJIV)
H=338.0 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.18965509 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.45962495 +1 74.1896870 +1 0.0000000 +0 2 1 0
C 1.42797691 +1 107.4962946 +1 61.8046015 +1 3 2 1
C 1.45487178 +1 108.3891293 +1 3.3566919 +1 4 3 2
C 1.45567013 +1 74.6812056 +1 113.9846030 +1 2 1 3
H 1.08308496 +1 125.5659053 +1 123.2824629 +1 2 1 6
H 1.08433829 +1 125.5399397 +1 -179.9673611 +1 3 2 4
H 1.08152290 +1 125.8582435 +1 172.5102887 +1 4 3 5
H 1.08142547 +1 125.3320315 +1 172.7919205 +1 5 4 3
H 1.08486370 +1 125.6036218 +1 117.8243068 +1 6 2 1
C 2.18976192 +1 160.9473364 +1 121.3075334 +1 1 2 3
C 1.45907859 +1 74.2426108 +1 -121.1740313 +1 12 1 2
C 1.42810112 +1 107.5144792 +1 -61.7236437 +1 13 12 1
C 1.45489360 +1 108.3777586 +1 -3.4605929 +1 14 13 12
C 1.45629222 +1 74.6341150 +1 -113.9749781 +1 12 1 13
H 1.08304237 +1 125.5823477 +1 -123.1982984 +1 12 1 16
H 1.08439378 +1 125.5559080 +1 179.8612259 +1 13 12 14
H 1.08151855 +1 125.8334166 +1 -172.4669385 +1 14 13 15
H 1.08143714 +1 125.3202799 +1 -172.7302355 +1 15 14 13
H 1.08480933 +1 125.5897140 +1 -117.8558571 +1 16 12 1