PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
FeCp(CO)2(MECN)(plus) (CPACFE)
3353 FeCp(CO)2(MECN)(+) (CPACFE)
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ΔHf: 113.2 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=1 PM7
FeCp(CO)2(MECN)(+) (CPACFE)
H=113.2 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.91774277 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.16183693 +1 176.6906140 +1 0.0000000 +0 2 1 0
C 1.42376999 +1 179.8163429 +1 -179.4879620 +1 3 2 1
C 1.81564718 +1 87.2145314 +1 144.5589640 +1 1 2 3
C 1.81615577 +1 87.5826001 +1 89.1871280 +1 1 2 5
O 1.14413938 +1 132.4204272 +1 179.3050566 +1 5 2 1
O 1.14421002 +1 132.6670145 +1 -179.4613582 +1 6 2 1
C 2.17528275 +1 150.8462482 +1 97.4862859 +1 1 2 6
C 1.46803107 +1 70.5856100 +1 98.9095028 +1 9 1 6
C 1.42599037 +1 107.7748081 +1 65.4681364 +1 10 9 1
C 1.43628374 +1 108.3717168 +1 -7.2150239 +1 11 10 9
C 1.42347468 +1 71.3488374 +1 117.4205997 +1 9 1 10
H 1.11609357 +1 112.7704283 +1 -107.8780578 +1 4 3 7
H 1.11614310 +1 112.7681068 +1 119.9747308 +1 4 3 14
H 1.11576451 +1 112.7743556 +1 119.9932134 +1 4 3 15
H 1.08258208 +1 131.0857595 +1 123.0767500 +1 9 1 13
H 1.08007972 +1 124.5229997 +1 167.2686343 +1 10 9 11
H 1.08300822 +1 126.0211387 +1 -179.5844900 +1 11 10 12
H 1.07935044 +1 125.8823972 +1 173.5241425 +1 12 11 10
H 1.08342764 +1 126.8598166 +1 126.7955020 +1 13 9 1