PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ti(ii)(nh3)6r
2898 Ti(II)(NH3)6 (Geo)
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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
<Ti-N> GR=PW91D
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.30265300 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.35862174 +1 78.9604158 +1 0.0000000 +0 1 2 0
N 2.43672565 +1 99.1221753 +1 -174.6517354 +1 1 3 2
N 2.43201762 +1 102.3731381 +1 -175.7026591 +1 1 2 3
N 2.35504977 +1 96.1888540 +1 -80.2308781 +1 1 2 5
H 1.01820637 +1 114.1517482 +1 56.9163078 +1 6 1 2
H 1.02299806 +1 104.6476380 +1 -115.9655108 +1 6 1 7
H 1.02011523 +1 106.2382429 +1 17.0476277 +1 5 1 2
H 1.01653162 +1 114.3322483 +1 -116.7668032 +1 5 1 9
H 1.01974041 +1 105.2981052 +1 7.1128461 +1 4 1 3
H 1.01572210 +1 117.0690493 +1 117.7651016 +1 4 1 11
H 1.02347691 +1 105.2907970 +1 175.0442841 +1 3 1 2
H 1.02056565 +1 115.8645374 +1 -116.5481435 +1 3 1 13
H 1.02237296 +1 116.2017926 +1 57.1277454 +1 2 1 3
H 1.02218099 +1 116.8186512 +1 -126.1086104 +1 2 1 15
N 2.34967061 +1 105.4257528 +1 161.4713152 +1 1 2 6
H 1.01771657 +1 116.3722040 +1 153.4695479 +1 17 1 2
H 1.02374128 +1 103.9140648 +1 -116.3007338 +1 17 1 18
H 1.02592695 +1 105.6382502 +1 -117.1564708 +1 2 1 16
H 1.02034170 +1 116.8280205 +1 -126.2515625 +1 3 1 14
H 1.01616323 +1 115.2345886 +1 125.4669473 +1 4 1 12
H 1.01631239 +1 116.9785480 +1 -124.6371571 +1 5 1 10
H 1.01708784 +1 118.1349965 +1 -117.4426462 +1 6 1 8
H 1.01778210 +1 116.6491489 +1 -116.2157917 +1 17 1 19