PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sc(ii)(nh3)6
2810 Sc(II)(NH3)6
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ΔHf: 196.8 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.
CHARGE=2 UHF SHIFT=80 PM7
Sc(II)(NH3)6
H=196.8 HR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.43248734 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.43469348 +1 177.2557982 +1 180.0000000 +0 1 2 0
N 2.43403899 +1 89.7850219 +1 141.0363457 +1 1 3 2
N 2.43308615 +1 90.9304479 +1 129.1369721 +1 1 2 3
N 2.44426121 +1 88.3807243 +1 -89.2268526 +1 1 2 5
H 1.01505525 +1 112.3141341 +1 37.6737230 +1 6 1 2
H 1.01546776 +1 111.6969588 +1 -120.2482255 +1 6 1 7
H 1.01620267 +1 111.3576771 +1 52.2868931 +1 5 1 2
H 1.01573244 +1 112.1084488 +1 -119.7535142 +1 5 1 9
H 1.01537990 +1 112.2192005 +1 -62.8689631 +1 4 1 3
H 1.01597887 +1 111.6080287 +1 120.1991299 +1 4 1 11
H 1.01570492 +1 111.9554158 +1 -123.5717367 +1 3 1 2
H 1.01548607 +1 112.4769300 +1 -120.5403830 +1 3 1 13
H 1.01554788 +1 111.7154103 +1 2.2269658 +1 2 1 3
H 1.01571714 +1 111.8365750 +1 -120.0541289 +1 2 1 15
N 2.44644531 +1 88.4366528 +1 -92.4600624 +1 1 2 6
H 1.01553929 +1 111.9219210 +1 -177.1655788 +1 17 1 2
H 1.01526051 +1 111.7008814 +1 -119.8406441 +1 17 1 18
H 1.01572718 +1 112.0624078 +1 -119.9802259 +1 2 1 16
H 1.01628753 +1 111.3128660 +1 -119.7839486 +1 3 1 14
H 1.01576113 +1 111.8351055 +1 119.5424679 +1 4 1 12
H 1.01540706 +1 112.2581775 +1 -120.4540474 +1 5 1 10
H 1.01575809 +1 111.6219946 +1 -119.6047661 +1 6 1 8
H 1.01521554 +1 112.0107116 +1 -119.9354337 +1 17 1 19