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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2024 | DMSO-CPCM-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -551.91111038; Eh | ||||
31-Mar-2024 | DMSO-CPCM-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -552.29512386; Eh | ||||
31-Mar-2024 | DMSO-CPCM | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -552.52024031; Eh | ||||
31-Mar-2024 | chlorobutane+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -617.15691413; Eh | ||||
31-Mar-2024 | chlorobutene+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.70935650; Eh | ||||
31-Mar-2024 | chlorobutane+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -616.92922945; Eh | ||||
31-Mar-2024 | chlorobutane | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -617.24083398; Eh | ||||
4-Jan-2024 | PMDETA-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -518.63907798; Eh | ||||
4-Jan-2024 | pentenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.50364849; Eh | ||||
4-Jan-2024 | phenolate-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.99903443; Eh |
Results 71-80 of 86 (Search time: 0.001 seconds).
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Subject
- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis bases
- 84 Reactivity
- 2 DFT
Program name
- 86 Orca