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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2024 | phenol-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.33536511; Eh | ||||
31-Mar-2024 | phenol | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.62677503; Eh | ||||
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 | nitrobenzene_protonated-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -435.42951356; Eh | ||||
31-Mar-2024 | nitrobenzene_protonated-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -434.66388760; Eh | ||||
31-Mar-2024 | nitrobenzene_protonated | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -435.94029002; Eh | ||||
31-Mar-2024 | chlorobutene | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -616.03150793; 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 |
Results 71-80 of 84 (Search time: 0.001 seconds).