PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cr(co)5
3169 Cr(CO)5
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ΔHf: -150.4 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.
SHIFT=5 PULAY PM7
Cr(CO)5
HR=NIST H=-150.4
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.00992438 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.01014098 +1 90.0269720 +1 0.0000000 +0 1 2 0
C 2.00932176 +1 179.9184362 +1 35.9097220 +0 1 2 3
C 2.00904234 +1 90.1156917 +1 179.7099546 +1 1 2 3
C 1.85002007 +1 89.9914146 +1 89.8794223 +1 1 2 3
O 1.15710065 +1 178.1395303 +1 -110.0193770 +1 2 1 3
O 1.15706162 +1 178.0970310 +1 7.6527837 +1 4 1 6
O 1.15727066 +1 178.0423145 +1 -96.3319194 +1 5 1 2
O 1.15685276 +1 178.1599488 +1 108.3138244 +1 3 1 2
O 1.17164144 +1 179.9884822 +1 128.6075163 +1 6 1 2