PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tc(ii)(nh3)6
4921 Tc(II)(NH3)6
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ΔHf: 301.6 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=2 PULAY PM7
Tc(II)(NH3)6
H=301.6 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 4.23214569 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.06303554 +1 142.7421214 +1 0.0000000 +0 1 2 0
N 4.29662524 +1 36.0563944 +1 -170.5356177 +1 1 3 2
N 2.04577489 +1 37.8846620 +1 -177.0494888 +1 1 2 3
N 4.15681024 +1 112.0005613 +1 -150.6618672 +1 1 2 5
H 1.00527283 +1 96.7613360 +1 61.9288967 +1 6 1 2
H 1.00692755 +1 113.3334160 +1 -113.1189873 +1 6 1 7
H 1.08584204 +1 116.2674725 +1 -0.5175216 +1 5 1 2
H 1.03654092 +1 117.2090630 +1 -121.0799695 +1 5 1 9
H 1.01082444 +1 125.4444116 +1 -81.4387497 +1 4 1 6
H 1.00999241 +1 115.0511243 +1 137.1585776 +1 4 1 11
H 1.08920681 +1 116.3988773 +1 167.9792339 +1 3 1 2
H 1.05605778 +1 112.0797706 +1 -118.1703141 +1 3 1 13
H 1.00820995 +1 103.7850671 +1 62.6151524 +1 2 1 3
H 1.00767854 +1 95.2585923 +1 -109.7073326 +1 2 1 15
N 4.15948187 +1 63.1778800 +1 -171.8185037 +1 1 2 6
H 1.00932051 +1 114.2868624 +1 -130.9671528 +1 17 1 2
H 1.00691074 +1 95.5268320 +1 -112.4481587 +1 17 1 18
H 1.01102340 +1 133.2576060 +1 -119.7053724 +1 2 1 16
H 1.03747346 +1 116.9744811 +1 -120.3408722 +1 3 1 14
H 1.00715782 +1 91.4690008 +1 110.0456913 +1 4 1 12
H 1.08176309 +1 113.0169517 +1 -121.1942813 +1 5 1 10
H 1.01069276 +1 123.0412913 +1 -131.1332699 +1 6 1 8
H 1.01089534 +1 122.5326009 +1 -114.8061223 +1 17 1 19