PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(co)4(c2h4)
7543 Os(CO)4(C2H4)
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ΔHf: -119.7 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.
Dipole: 1.5 Debye, 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.
I.P.: 6.0 eV, 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.
PULAY PM7
Os(CO)4(C2H4)
I=5.966 IR=PW91D D=1.512 DR=PW91D H=-119.7 HR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.01891476 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.86039128 +1 158.1609477 +1 0.0000000 +0 1 2 0
C 1.91551974 +1 86.6448111 +1 88.8010729 +1 1 2 3
C 1.86026198 +1 114.3733436 +1 91.3141963 +1 1 2 4
C 1.91590432 +1 86.5479837 +1 91.2862748 +1 1 2 5
O 1.16533563 +1 163.4397486 +1 179.9652564 +1 3 2 1
O 1.15358914 +1 128.0184353 +1 178.3086990 +1 4 2 1
O 1.16562336 +1 140.7140885 +1 -179.9876194 +1 5 2 1
O 1.15360926 +1 127.9182807 +1 -178.2596371 +1 6 2 1
C 1.51631333 +1 67.9079254 +1 -0.1228331 +1 2 1 3
H 1.09328975 +1 124.3558481 +1 -108.3720569 +1 2 1 11
H 1.09304789 +1 124.3911822 +1 -143.2061240 +1 2 1 12
H 1.09342435 +1 117.0204542 +1 118.5170427 +1 11 2 1
H 1.09359039 +1 117.0121921 +1 122.9288554 +1 11 2 14