PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
molybdenum diacetate, dimer
4906 Molybdenum diacetate, dimer
(Previous)
(Back)
(Next)
ΔHf: -430.4 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
UHF PULAY PM7
Molybdenum diacetate, dimer
H=-430.4 HR=NIST
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mo 1.88270537 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.19179534 +1 94.2913935 +1 0.0000000 +0 1 2 0
C 1.27528133 +1 115.6157549 +1 0.0187751 +1 3 1 2
O 2.19183421 +1 94.2900289 +1 0.0182854 +1 2 1 3
C 1.49008272 +1 119.8726434 +1 179.6087118 +1 4 3 1
O 2.19132479 +1 94.2921989 +1 179.9990787 +1 1 2 5
C 1.27514225 +1 115.6210265 +1 -0.0600739 +1 7 1 2
O 2.19160117 +1 94.2952672 +1 -179.9852921 +1 2 1 3
C 1.49004230 +1 119.9405082 +1 -179.5877774 +1 8 7 1
O 2.19128703 +1 94.2955647 +1 -90.0293030 +1 1 2 5
C 1.27537182 +1 115.6137082 +1 -0.0276912 +1 11 1 2
O 2.19154472 +1 94.2897366 +1 90.0758730 +1 2 1 3
C 1.49004779 +1 119.8502273 +1 179.7987843 +1 12 11 1
O 2.19159267 +1 94.2972616 +1 89.9876039 +1 1 2 5
C 1.27521051 +1 115.6232304 +1 -0.0153344 +1 15 1 2
O 2.19213751 +1 94.2846439 +1 -89.9888785 +1 2 1 3
C 1.49008062 +1 119.8693764 +1 -179.6791147 +1 16 15 1
H 1.10105060 +1 111.3660228 +1 157.0583208 +1 6 4 3
H 1.10111023 +1 111.2015058 +1 35.6723722 +1 6 4 3
H 1.10176983 +1 110.4623733 +1 -83.3865837 +1 6 4 3
H 1.10112956 +1 111.1719886 +1 -142.1291184 +1 10 8 7
H 1.10178185 +1 110.4732471 +1 98.8768164 +1 10 8 7
H 1.10100308 +1 111.3837155 +1 -20.7836830 +1 10 8 7
H 1.10101025 +1 111.4153124 +1 163.0093374 +1 14 12 11
H 1.10117237 +1 111.0925756 +1 41.7484565 +1 14 12 11
H 1.10174723 +1 110.5201679 +1 -77.1443244 +1 14 12 11
H 1.10099550 +1 111.3760816 +1 -157.9485371 +1 18 16 15
H 1.10173262 +1 110.4833156 +1 82.4463211 +1 18 16 15
H 1.10108113 +1 111.1822719 +1 -36.5843288 +1 18 16 15