Accuracy
ti(c5h5)2 d5d
2881 Ti(C5H5)2 D5d
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Geometry predicted using PM7
ΔHf: -2.8 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.
UHF TRIPLET PM7
Ti(C5H5)2 D5d
H=-2.75 HR=NIST
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.33897439 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.45187097 +1 72.1427530 +1 0.0000000 +0 2 1 0
C 1.42270342 +1 108.1976507 +1 63.6826609 +1 3 2 1
C 1.45427431 +1 107.9895453 +1 -2.1179434 +1 4 3 2
C 1.42360492 +1 72.6056942 +1 116.4567260 +1 2 1 3
H 1.08278993 +1 131.1765383 +1 -120.8270728 +1 2 1 3
H 1.08250609 +1 124.7510152 +1 -127.8803225 +1 3 2 1
H 1.08270654 +1 126.2055965 +1 168.7390374 +1 4 3 2
H 1.08239248 +1 124.7395213 +1 164.9184258 +1 5 4 3
H 1.08280043 +1 126.2345379 +1 127.4001742 +1 6 2 1
C 2.34342954 +1 130.9387142 +1 -154.1192428 +1 1 2 3
C 1.45415010 +1 69.9919584 +1 120.7783207 +1 12 1 2
C 1.45135073 +1 107.3985758 +1 66.4848446 +1 13 12 1
C 1.42327201 +1 108.0160137 +1 -3.9238095 +1 14 13 12
C 1.45185752 +1 108.2541483 +1 2.6408230 +1 15 14 13
H 1.08275584 +1 130.6576345 +1 1.2240114 +1 12 1 2
H 1.08234905 +1 124.7999581 +1 -132.4467203 +1 13 12 1
H 1.08272136 +1 125.1590990 +1 167.7038117 +1 14 13 12
H 1.08281805 +1 125.8141357 +1 170.2309913 +1 15 14 13
H 1.08250575 +1 124.7925731 +1 167.9807995 +1 16 15 14