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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | chloroimidazopyrazine+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -853.87663658; 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+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.95117654; 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 | phenol-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.78213978; Eh | |||
 | 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 | |||
 | 4-Jan-2024 | DIPy+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.64558947; Eh |
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- 84 Reactivity
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