Browsing by Subject Lewis bases
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | 1-buten-3-ium | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -155.83388124; Eh | |||
| 4-Jan-2024 | 1-buten-3-ium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -156.09085607; Eh | |||
| 4-Jan-2024 | 1-buten-3-ium+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -156.05360268; Eh | |||
| 4-Jan-2024 | acetone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.63159710; Eh | |||
| 4-Jan-2024 | acetone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.55149893; Eh | |||
| 4-Jan-2024 | acetone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.32272730; Eh | |||
| 4-Jan-2024 | acetone_opt+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.57127450; Eh | |||
| 4-Jan-2024 | acetone_opt+1e+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.31998905; Eh | |||
| 4-Jan-2024 | acetone_opt+1e-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.59770748; Eh | |||
| 4-Jan-2024 | benzo-a-pyrene-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -766.91415829; Eh | |||
| 4-Jan-2024 | benzo-a-pyrene-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -766.51351417; Eh | |||
| 4-Jan-2024 | benzo_a_pyrene | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -767.14702439; Eh | |||
| 4-Jan-2024 | butenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.60514076; Eh | |||
| 4-Jan-2024 | butenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.57615812; Eh | |||
| 4-Jan-2024 | butenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.31778734; Eh | |||
| 31-Mar-2024 | chlorobutane | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -617.24083398; 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 | chlorobutane+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -616.92922945; 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 | chlorobutene+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.95117654; Eh |