Accuracy
ti(ii)(nh3)6
2896 Ti(II)(NH3)6
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Geometry predicted using PM7
ΔHf: 251.2 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 CHARGE=2 SHIFT=80 PM7
Ti(II)(NH3)6
H=251.2 HR=PW91D
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.35131513 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.35408657 +1 78.2134374 +1 0.0000000 +0 1 2 0
N 2.43339558 +1 100.5840996 +1 -173.4530867 +1 1 3 2
N 2.42970686 +1 101.3450300 +1 -173.1322042 +1 1 2 3
N 2.35179974 +1 94.9725286 +1 -80.2316639 +1 1 2 5
H 1.01885362 +1 112.5658649 +1 46.1977004 +1 6 1 2
H 1.02300236 +1 105.3999609 +1 -115.8085624 +1 6 1 7
H 1.02022358 +1 105.2566808 +1 9.4579354 +1 5 1 2
H 1.01642201 +1 114.2637514 +1 -116.2139634 +1 5 1 9
H 1.01987484 +1 104.8174771 +1 2.8474262 +1 4 1 3
H 1.01538110 +1 117.0712209 +1 117.3101054 +1 4 1 11
H 1.02290564 +1 106.3151967 +1 -177.2968321 +1 3 1 2
H 1.02144495 +1 113.3960445 +1 -115.9701703 +1 3 1 13
H 1.02102578 +1 114.4839316 +1 62.9520296 +1 2 1 3
H 1.02021779 +1 117.5083122 +1 -125.6731583 +1 2 1 15
N 2.35200017 +1 106.8415495 +1 161.7575394 +1 1 2 6
H 1.01776170 +1 115.0787032 +1 143.8005400 +1 17 1 2
H 1.02369619 +1 103.6846310 +1 -115.7729006 +1 17 1 18
H 1.02347204 +1 105.9231913 +1 -118.1795961 +1 2 1 16
H 1.02010855 +1 118.2379355 +1 -125.1491899 +1 3 1 14
H 1.01612750 +1 115.4714109 +1 125.8468721 +1 4 1 12
H 1.01555171 +1 117.8528194 +1 -125.4859045 +1 5 1 10
H 1.01720848 +1 119.0803839 +1 -118.5349875 +1 6 1 8
H 1.01722397 +1 117.9403049 +1 -116.6720195 +1 17 1 19