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The ground-state singlet potential surface for C2H4

✍ Scribed by Krishnan Raghavachari; Michael J. Frisch; John A. Pople; Paul von R. Schleyer


Book ID
107733024
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
380 KB
Volume
85
Category
Article
ISSN
0009-2614

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The H2O++ Ground State Potential Energy
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At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(