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Energies of excited states calculated with MNDO and AM1

โœ Scribed by Peter Ertl


Book ID
104952486
Publisher
Springer Vienna
Year
1991
Tongue
English
Weight
255 KB
Volume
122
Category
Article
ISSN
0026-9247

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๐Ÿ“œ SIMILAR VOLUMES


Calculation of energies of excited state
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The energies of the lowest singlet (S,) and triplet ( T I ) states of 28 molecules have been calculated by the " half-electron'' (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO

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