PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ta(Cp)(CO)4 (GISFIX)
7284 Ta(Cp)(CO)4 (GISFIX)
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ΔHf: -67.9 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.
PM7
Ta(Cp)(CO)4 (GISFIX)
H=-67.9 HR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.02463498 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.01245547 +1 78.2881083 +1 0.0000000 +0 1 2 0
C 2.28641770 +1 118.5228936 +1 -112.7399641 +1 1 2 3
C 2.00950393 +1 126.3402186 +1 178.9814622 +1 1 2 4
C 2.02192588 +1 77.7810860 +1 65.2894820 +1 1 2 5
O 1.17350896 +1 153.5666121 +1 0.5232331 +1 5 2 1
O 1.17023436 +1 130.5955487 +1 -112.6845101 +1 6 2 1
H 4.93440312 +1 101.8298195 +1 81.2466844 +1 1 2 6
H 2.25867965 +1 100.7627729 +1 -122.1332382 +1 4 1 2
H 1.11684479 +1 96.1791476 +1 -100.6933455 +1 4 1 10
C 2.23172849 +1 53.2189677 +1 66.3141837 +1 9 1 2
C 1.36996628 +1 132.5052920 +1 31.4834700 +1 12 9 1
H 1.07295400 +1 127.9461387 +1 174.0867514 +1 13 12 9
O 1.17324840 +1 129.6864697 +1 108.8711530 +1 3 2 1
O 1.17002655 +1 129.8869703 +1 -112.4509350 +1 2 3 1
H 1.07284386 +1 100.4859622 +1 177.5803250 +1 12 9 13
C 1.07264008 +1 28.1507816 +1 33.5033549 +1 9 1 12
C 1.07243317 +1 33.5473033 +1 119.1915599 +1 10 4 1