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- W1639884526 abstract "SCF—LCAO wavefunction calculations with a minimal basis set were performed for H2O2 at a series of seven different dihedral angles, as well as for a modified form, H2–O–O. The multicenter integrals were computed to an accuracy of about 0.00002 a.u. The internal rotation barriers obtained were 2.2 kcal/mole through the trans position and 11.8 through cis, compared with the best experimental values of 1.1 and 7.0 kcal/mole, respectively. Dipole moments, ionization energies, and electron-distribution data were also obtained." @default.
- W1639884526 created "2016-06-24" @default.
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- W1639884526 date "1966-03-01" @default.
- W1639884526 modified "2023-09-26" @default.
- W1639884526 title "LCAO–SCF Computations for Hydrogen Peroxide" @default.
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- W1639884526 doi "https://doi.org/10.1063/1.1726948" @default.
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