PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Fe(III)Cp2(plus)
3320 Fe(III)Cp2(+) (FERRIC)
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ΔHf: 210.2 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 UHF PM7
Fe(III)Cp2(+) (FERRIC)
H=210.2 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.17294069 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.43863285 +1 71.1192826 +1 0.0000000 +0 2 1 0
C 1.44781828 +1 107.5150349 +1 -61.1082475 +1 3 2 1
C 1.43799785 +1 108.8523614 +1 -1.9882026 +1 4 3 2
C 1.45090104 +1 70.5733255 +1 -117.4568503 +1 2 1 3
C 2.22329103 +1 115.0417299 +1 -101.2048917 +1 1 2 3
C 1.43724407 +1 69.0483152 +1 141.4660420 +1 7 1 2
C 1.45122038 +1 108.6009181 +1 61.6475903 +1 8 7 1
C 1.43884671 +1 107.7200149 +1 -1.1437918 +1 9 8 7
C 1.43873203 +1 69.4500157 +1 118.8232488 +1 7 1 8
H 1.08745585 +1 131.1562423 +1 -121.0120574 +1 2 1 6
H 1.08749774 +1 125.9366685 +1 -171.6213414 +1 3 2 4
H 1.08903308 +1 125.1723222 +1 -171.1599166 +1 4 3 5
H 1.08732655 +1 126.2278688 +1 -171.0666042 +1 5 4 3
H 1.08873753 +1 125.2344865 +1 -125.9800665 +1 6 2 1
H 1.08728884 +1 131.6986467 +1 120.7791457 +1 7 1 11
H 1.08887405 +1 125.4270452 +1 170.8266389 +1 8 7 9
H 1.08746546 +1 125.7933581 +1 170.8800808 +1 9 8 10
H 1.08732248 +1 125.9517087 +1 171.1893444 +1 10 9 8
H 1.08912927 +1 125.3121080 +1 127.0443143 +1 11 7 1