PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(ii)(nh3)6
3237 Mn(II)(NH3)6
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ΔHf: 269.5 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 SEXTET PULAY PM7
Mn(II)(NH3)6
H=269.5 HR=PW91D
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 24.98981086 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 4.19833534 +1 128.6426670 +1 0.0000000 +0 1 2 0
N 4.73912055 +1 36.6874361 +1 -152.1717533 +1 1 3 2
N 4.14849155 +1 38.0712961 +1 146.3334443 +1 1 2 3
N 1.81403301 +1 102.7184358 +1 -170.2870578 +1 1 2 5
H 1.06226036 +1 92.8773659 +1 -96.0419710 +1 6 1 2
H 1.81095738 +1 125.0044172 +1 -122.6423569 +1 6 1 7
H 1.00254108 +1 107.6231852 +1 -83.7662827 +1 5 1 2
H 1.00355674 +1 130.3691466 +1 -135.4660393 +1 5 1 9
H 1.00679164 +1 179.9925142 +1 -136.1550438 +1 4 1 6
H 1.00538875 +1 71.6768907 +1 -90.9736600 +1 4 1 11
H 1.01685781 +1 117.6741692 +1 -96.6679825 +1 3 1 2
H 1.06244949 +1 88.1706810 +1 -111.8153123 +1 3 1 13
H 1.00361311 +1 87.9249667 +1 48.1632050 +1 2 1 3
H 1.00375701 +1 100.2514993 +1 -120.1300227 +1 2 1 15
N 1.87263598 +1 79.5238232 +1 176.7562521 +1 1 2 6
H 1.03557476 +1 102.4486028 +1 -127.8822545 +1 17 1 2
H 1.03835407 +1 102.2581826 +1 -118.5447352 +1 17 1 18
H 1.00354857 +1 82.1781072 +1 -119.2002496 +1 2 1 16
H 1.01545977 +1 118.0912862 +1 -112.3375369 +1 3 1 14
H 1.00607874 +1 71.7082600 +1 116.7955724 +1 4 1 12
H 1.00285523 +1 90.0708457 +1 -114.9580501 +1 5 1 10
H 1.05930517 +1 93.7589030 +1 -127.5036298 +1 6 1 8
H 1.06473619 +1 107.3083674 +1 -120.6528740 +1 17 1 19