d-orbital participation in bonding in thiophene: Comparison of CNDO/2 and ab initio results

Náray‐Szabó, Gábor; Peterson, Mike

doi:10.1016/0166-1280(81)85023-3

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Definitions and Origin O F Bonding2

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Cited by 17 publications

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“…For molecules with first-row atoms the CNDO/2 method correctly reproduces trends given by an ab initio method with minimal basis set [699,985].…”

Section: Definitions and Origin O F Bondingmentioning

confidence: 73%

See 1 more Smart Citation

Applied quantum chemistry

1988

Journal of Molecular Structure: THEOCHEM

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“…For molecules with first-row atoms the CNDO/2 method correctly reproduces trends given by an ab initio method with minimal basis set [699,985].…”

Section: Definitions and Origin O F Bondingmentioning

confidence: 73%

“…(Pi means the truncated and not normalized MO with contributions only from atoms belonging to the bond i. This quantity can be approximated by various simple expressions [985] and it can be calculated by an ab initio or a semiempirical method.…”

Section: Definitions and Origin O F Bondingmentioning

confidence: 99%