PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Zr(IV)(Cp)2F2 (FDCPZR)
4664 Zr(IV)(Cp)2F2 (FDCPZR)
(Previous)
(Back)
(Next)
ΔHf: -193.8 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.
PM7
Zr(IV)(Cp)2F2 (FDCPZR)
H=-193.8 HR=PW91D
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.95588381 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.95618244 +1 106.9591708 +1 0.0000000 +0 1 2 0
C 2.54889579 +1 87.0050398 +1 88.2207172 +1 1 2 3
C 2.30607238 +1 62.1054727 +1 149.6278703 +1 4 1 2
C 2.54691056 +1 87.9262938 +1 -175.7552158 +1 1 2 4
C 1.42536580 +1 73.7115802 +1 175.5676979 +1 6 1 2
C 1.42517485 +1 73.7061826 +1 114.9040323 +1 6 1 7
C 1.42273551 +1 108.1132969 +1 64.7918256 +1 7 6 1
C 1.42291749 +1 108.1209843 +1 -64.7906441 +1 8 6 1
H 1.07548846 +1 121.9854505 +1 159.4075303 +1 4 1 5
H 2.23137356 +1 85.4541533 +1 102.3271575 +1 4 1 11
H 2.23580090 +1 94.6814661 +1 -82.9416451 +1 5 4 1
H 2.23336561 +1 58.8804168 +1 -174.6502423 +1 5 4 13
H 1.07355265 +1 161.2459580 +1 16.7518620 +1 5 4 14
H 1.07558843 +1 121.9032921 +1 122.5931443 +1 6 1 8
H 1.07666867 +1 125.7160553 +1 176.6135687 +1 7 6 9
H 1.07651280 +1 125.7033163 +1 -176.6311313 +1 8 6 10
H 1.07364068 +1 125.9970605 +1 173.1875849 +1 9 7 6
H 1.07366823 +1 125.9529477 +1 -173.0744327 +1 10 8 6
C 1.07638482 +1 31.2571758 +1 57.5914203 +1 12 4 1
C 1.07367110 +1 31.4167562 +1 7.2334965 +1 13 5 4
C 1.07686355 +1 30.9995056 +1 -2.1744068 +1 14 5 4