PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
carbon diselenide
4089 Carbon diselenide
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ΔHf: 51.0 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.: 9.2 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
SYMMETRY PM7
Carbon diselenide
H=51.0 HR=PW91D I=9.25 IR=LLNBS82
Se 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.63289666 +1 0.0000000 +0 0.0000000 +0 1 0 0
Se 1.63289666 +0 179.9997056 +1 180.0000000 +0 2 1 0