Browsing by Subject Radicals
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-May-2025 | /1 1_2COOMe_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1254.2234324; Eh | |||
| 22-May-2025 | /1 1_2COOMe_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1254.1113815; Eh | |||
| 22-May-2025 | /1 1_2COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1254.1507781; Eh | |||
| 22-May-2025 | /1 1_COOMe | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1064.3870652; Eh | |||
| 22-May-2025 | /1 1_COOMe_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1064.4047581; Eh | |||
| 22-May-2025 | /1 1_COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1064.3786944; Eh | |||
| 22-May-2025 | /1 1_H | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -758.4969037; Eh | |||
| 22-May-2025 | /1 1_I | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -1055.7208427; Eh | |||
| 22-May-2025 | /1 1_NBO | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2TZVPP | -757.9034974; Eh | |||
| 22-May-2025 | /1 1_OMe | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -951.0283795; Eh | |||
| 22-May-2025 | /1 1_OMe_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -951.0429398; Eh | |||
| 22-May-2025 | /1 1_OMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -951.0279393; Eh | |||
| 22-May-2025 | /1 1_PhI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1287.3509004; Eh | |||
| 22-May-2025 | /1 1_PhI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1287.2892892; Eh | |||
| 22-May-2025 | /1 1_PhI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1287.276312; Eh | |||
| 22-May-2025 | /1 1_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD; UPBE1PBE; UM062X | DEF2SVP DEF2TZVPP | -757.89866; Eh | |||
| 22-May-2025 | /1 1_tBuI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1213.5721961; Eh | |||
| 22-May-2025 | /1 1_tBuI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1213.5316926; Eh | |||
| 22-May-2025 | /1 1_tBuI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1213.5270226; Eh | |||
| 22-May-2025 | /1 1_TMA_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -932.3985086; Eh |