Accuracy
mo(ii)(nh3)6
4804 Mo(II)(NH3)6
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Geometry predicted using PM7
ΔHf: 292.7 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 QUINTET PM7
Mo(II)(NH3)6
H=292.7 HR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.26299523 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.27795912 +1 86.2718981 +1 0.0000000 +0 1 2 0
N 2.29739176 +1 94.1010404 +1 -176.5211615 +1 1 3 2
N 2.28002497 +1 86.1442033 +1 -175.6840410 +1 1 2 3
N 4.42997065 +1 45.7591453 +1 156.5091910 +1 1 2 5
H 1.01118757 +1 119.3870403 +1 86.9454466 +1 6 1 2
H 1.00893800 +1 107.1237523 +1 -121.5352105 +1 6 1 7
H 1.03362190 +1 108.3214017 +1 20.7120813 +1 5 1 2
H 1.02360756 +1 113.9760566 +1 -118.6811220 +1 5 1 9
H 1.02510476 +1 112.7989343 +1 -100.1992497 +1 4 1 3
H 1.02389569 +1 112.4390206 +1 120.3095170 +1 4 1 11
H 1.02367668 +1 113.7295225 +1 98.8909056 +1 3 1 2
H 1.03649288 +1 108.7675062 +1 -118.7805405 +1 3 1 13
H 1.02824071 +1 111.1233414 +1 27.2587673 +1 2 1 3
H 1.02383597 +1 112.5538392 +1 -119.6335093 +1 2 1 15
N 4.42220403 +1 44.6325899 +1 -135.8473195 +1 1 2 6
H 1.01028210 +1 107.0287106 +1 155.0802015 +1 17 1 2
H 1.00994399 +1 109.6511319 +1 -114.8836048 +1 17 1 18
H 1.03042814 +1 111.2451959 +1 -119.7477875 +1 2 1 16
H 1.02254179 +1 113.9089262 +1 -118.3655523 +1 3 1 14
H 1.02467921 +1 112.2062360 +1 119.3102461 +1 4 1 12
H 1.02254260 +1 113.9305049 +1 -123.0611167 +1 5 1 10
H 1.01054915 +1 109.2544226 +1 -114.9676952 +1 6 1 8
H 1.01138414 +1 119.3522898 +1 -123.5893971 +1 17 1 19