PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(co)5i
5916 Mn(CO)5I
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ΔHf: -199.4 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.
PM7
Mn(CO)5I
H=-199.4 HR=NIST
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.84856559 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.87567728 +1 90.6395081 +1 0.0000000 +0 1 2 0
C 1.87524670 +1 90.4340432 +1 90.1831759 +1 1 2 3
C 1.87530336 +1 90.4830249 +1 -90.0696753 +1 1 2 3
O 1.14491831 +1 178.3218849 +1 19.7620046 +1 4 1 2
O 1.14490019 +1 178.5608356 +1 -38.4339172 +1 5 1 2
O 1.14493221 +1 179.1316986 +1 -61.8897463 +1 3 1 2
O 1.14923955 +1 179.9924990 +1 72.7290740 +1 2 1 3
C 1.87547269 +1 90.6222703 +1 179.9715013 +1 1 2 3
O 1.14490328 +1 178.9931738 +1 -57.1631992 +1 10 1 2
I 2.47873561 +1 179.9762852 +1 -6.6743565 +1 1 2 3