PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(co)4i2
7575 Os(CO)4I2
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ΔHf: -138.5 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.
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)4I2
I=5.975 IR=PW91D H=-138.5 HR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.88435211 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.88437249 +1 90.0125464 +1 0.0000000 +0 1 2 0
C 1.88434972 +1 90.0134125 +1 -179.9779014 +1 1 3 2
C 1.88438104 +1 89.9952505 +1 -179.8517315 +1 1 2 3
O 1.14966332 +1 135.0084033 +1 179.9827061 +1 2 3 1
O 1.14953690 +1 135.0132035 +1 179.9626918 +1 3 2 1
O 1.14966022 +1 179.9775935 +1 -0.0000029 +1 4 1 5
O 1.14978924 +1 135.0024985 +1 -179.9281804 +1 5 2 1
I 2.94875279 +1 89.9847736 +1 -89.9971138 +1 1 2 5
I 2.94906565 +1 90.0126403 +1 179.9987884 +1 1 2 10