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- W2014118105 abstract "A non-empirical SCF molecular orbital study using an STO-4G minimal basis set has been carried out on the thiirene molecule and on four of its C2H2S isomeric structures. The geometries of all five structures have been optimized in both their lowest singlet and triplet states. The computed thermodynamic stabilities of the various structures agree with experimental observations and, in general, with the predicted trends in the C2H2O analogs." @default.
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- W2014118105 date "1978-01-01" @default.
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- W2014118105 title "Ab initio molecular orbital calculations on thirene: The thermodynamic stability of five C2H2S isomers" @default.
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- W2014118105 doi "https://doi.org/10.1016/0009-2614(78)85381-0" @default.
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