PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(co)5
3255 Mn(CO)5
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ΔHf: -178.0 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.
SHIFT=5 PM7
Mn(CO)5
HR=NIST H=-178.0
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.85650288 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.88846131 +1 93.6620489 +1 0.0000000 +0 1 2 0
C 1.85666397 +1 171.0238937 +1 -144.0902780 +0 1 2 3
C 1.86130613 +1 86.7303696 +1 -100.8796295 +1 1 2 3
C 1.85796649 +1 91.8757809 +1 101.2973701 +1 1 2 3
O 1.14903812 +1 177.3811656 +1 62.5120892 +1 2 1 3
O 1.14906518 +1 177.4080108 +1 -164.1323822 +1 4 1 6
O 1.14967941 +1 179.9581732 +1 85.2482480 +1 5 1 2
O 1.14810452 +1 179.8076957 +1 -71.7666900 +1 3 1 2
O 1.14938835 +1 179.7718900 +1 -81.0882160 +1 6 1 2