Accuracy
re(co)5i
7518 Re(CO)5I
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Geometry predicted using PM7
ΔHf: -123.8 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.
Dipole: 3.0 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.: 5.9 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.
PM7
Re(CO)5I
I=5.872 IR=PW91D D=3.019 DR=PW91D H=-123.8 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.01478841 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.00335371 +1 98.1263464 +1 0.0000000 +0 1 2 0
C 1.96628059 +1 99.9002976 +1 -142.6897756 +1 1 2 3
C 1.91258485 +1 81.3511961 +1 70.3972387 +1 1 2 4
C 1.98096524 +1 179.8428296 +1 -165.9256468 +1 1 2 5
I 2.68261052 +1 82.1755015 +1 -65.5101919 +1 1 2 4
O 1.15336211 +1 142.9707326 +1 -163.3231284 +1 4 2 1
O 1.15227183 +1 126.1877948 +1 -178.4463296 +1 5 2 1
O 1.14448013 +1 140.6423373 +1 -173.9859660 +1 3 2 1
O 1.14784732 +1 135.5671482 +1 -179.1887067 +1 2 3 1
O 1.14918732 +1 179.3681911 +1 -144.7456057 +1 6 1 5