1970
DOI: 10.1016/0009-2614(70)80159-2
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Origin of the dimerization energy of BH3 to B2H6

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1973
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Cited by 40 publications
(17 citation statements)
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“…The dissociation energy obtained in the "small basis" (18.6 kcal/mole) is somewhat smaller than the one obtained by Buenker et al [I (d)] (19.7 kcal/mole). The "larger basis" lowers the dimerization energy to 11.5 kcal/mole which is closer to the value obtained by Gelus et al [2] (8.4 kcal/mole) . I t seems safe to draw the conclusion that the SCF part of the dimerization energy is on the order of 10-20 kcal/mole.…”
Section: B Scf Resultssupporting
confidence: 82%
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“…The dissociation energy obtained in the "small basis" (18.6 kcal/mole) is somewhat smaller than the one obtained by Buenker et al [I (d)] (19.7 kcal/mole). The "larger basis" lowers the dimerization energy to 11.5 kcal/mole which is closer to the value obtained by Gelus et al [2] (8.4 kcal/mole) . I t seems safe to draw the conclusion that the SCF part of the dimerization energy is on the order of 10-20 kcal/mole.…”
Section: B Scf Resultssupporting
confidence: 82%
“…The one-electron energies, together with the total energies, are shown in [2], who get -26.3821 a.u.…”
Section: B Scf Resultsmentioning
confidence: 99%
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“…[15][16][17][18][19][20][21][22] Perhaps the most powerful method of doing so is to use frozen natural orbitals ͑FNOs͒. 18,20,[23][24][25][26][27][28] These orbitals use information from an approximate one-particle reduced density matrix to choose the best subset of one-particle orbitals within which to perform a correlated calculation. When using FNOs based on the MBPT͑2͒ density matrix, 29,30 this truncated orbital set has been shown to be surprisingly effective at truncating larger basis sets, allowing ϳ50% of a modified unoccupied orbital set to be removed without significant changes to ground state CC energies and density matrices.…”
Section: Introductionmentioning
confidence: 99%