Browsing by Subject Elimination reaction
Showing results 1 to 6 of 6
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2021 | /NBO pOEt_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOiPr_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOtBu_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 5-May-2021 | /Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.55228638; Eh | |||
 | 5-May-2021 | /Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -463.78469827; Eh | |||
 | 5-May-2021 | /Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -503.19198901; Eh |