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- W2022147115 abstract "Methylene, methylcarbene, dimethylcarbene, and methylethylcarbene were calculated by the multireference Brillouin−Wigner coupled cluster singles and doubles (MR BWCCSD) method with cc-pVDZ, cc-pVTZ, and also the cc-pVQZ basis set for methylcarbene. The calculations confirmed the trend predicted by previous calculations. In the series of methylene, methylcarbene, dimethylcarbene, and methylethylcarbene, the MR BWCCSD/cc-pVTZ singlet−triplet energy gap decreases as 10.18, 4.75, −0.82, −1.56 kcal/mol, respectively, where the minus sign means that the singlet is the ground state." @default.
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- W2022147115 date "2004-03-24" @default.
- W2022147115 modified "2023-10-14" @default.
- W2022147115 title "Multireference Brillouin−Wigner Coupled Cluster Singles and Doubles Study of the Singlet−Triplet Separation in Alkylcarbenes" @default.
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- W2022147115 doi "https://doi.org/10.1021/jp037135m" @default.
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