PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ta(ii)(nh3)6
7280 Ta(II)(NH3)6
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ΔHf: 234.5 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 SHIFT=80 CHARGE=2 UHF SYMMETRY PM7
Ta(II)(NH3)6
H=234.5 HR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.39819378 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.39819378 +0 75.8800332 +1 0.0000000 +0 1 2 0
N 2.39819378 +0 138.9669770 +1 -126.7302014 +1 1 3 2
N 2.39819378 +0 73.3084353 +1 -154.5287671 +1 1 2 3
N 2.39819378 +0 80.2057737 +1 -126.8198958 +1 1 2 5
H 1.02484861 +1 112.9915030 +1 79.6109809 +1 6 1 2
H 1.02469338 +1 111.1896340 +1 -119.9310924 +1 6 1 7
H 1.02576149 +1 111.2969805 +1 68.8503147 +1 5 1 2
H 1.02483104 +1 112.9276415 +1 -120.8573007 +1 5 1 9
H 1.02627640 +1 110.1518000 +1 161.8462902 +1 4 1 5
H 1.02480895 +1 112.8398018 +1 120.0440755 +1 4 1 11
H 1.03234965 +1 101.7672920 +1 167.2002032 +1 3 1 2
H 1.02391865 +1 129.9423533 +1 -123.9744885 +1 3 1 13
H 1.02627632 +1 110.2370408 +1 82.7440897 +1 2 1 3
H 1.02463168 +1 112.3204842 +1 -119.4098556 +1 2 1 15
N 2.39819378 +0 138.9077897 +1 171.6027023 +1 1 2 6
H 1.03208930 +1 102.4763869 +1 149.5138897 +1 17 1 2
H 1.03230018 +1 101.9552478 +1 -110.6437223 +1 17 1 18
H 1.02492397 +1 112.7705564 +1 -120.6060733 +1 2 1 16
H 1.03178057 +1 102.7854814 +1 -125.2180167 +1 3 1 14
H 1.02459837 +1 112.3165291 +1 120.6347075 +1 4 1 12
H 1.02472313 +1 111.1669441 +1 -119.8595248 +1 5 1 10
H 1.02581233 +1 111.2462136 +1 -119.2617691 +1 6 1 8
H 1.02380295 +1 130.0681774 +1 -124.4187418 +1 17 1 19