PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hydrogen selenide
4045 Hydrogen selenide
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ΔHf: 3.8 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: 0.2 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 9.9 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
Hydrogen selenide
H=3.8 HR=PW91D I=9.88 IR=LLNBS82 D=0.24 DR=MCC1974
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Se 1.46401334 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.46401334 +0 93.8155214 +1 0.0000000 +0 2 1 0