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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jan-2024 | pentenone_opt+1e-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.78048018; Eh | ||||
4-Jan-2024 | pentenone_opt+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.77413237; Eh | ||||
4-Jan-2024 | Me-3-oxobutanoate+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.91034283; Eh | ||||
4-Jan-2024 | Me-3-oxobutanoate+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.69218974; Eh | ||||
4-Jan-2024 | oxazinoisoindolium+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.63464974; Eh | ||||
4-Jan-2024 | oxazinoisoindolium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.66408605; Eh | ||||
4-Jan-2024 | oxazinoisoindolium | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.48280856; Eh | ||||
4-Jan-2024 | pentenone_opt+1e+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.52934519; Eh | ||||
4-Jan-2024 | pentenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.76255427; Eh | ||||
4-Jan-2024 | pentenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.50364849; Eh |
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