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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Oct-2022 | phenmedipham_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.90484617; Eh | |||
 | 10-Oct-2022 | phenmedipham_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.88845852; Eh | |||
 | 10-Oct-2022 | phenmedipham_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.90493603; Eh | |||
 | 10-Oct-2022 | phenmedipham_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.88841079; Eh | |||
 | 10-Oct-2022 | phenmedipham_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.91018327; Eh | |||
 | 10-Oct-2022 | phenmedipham_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.88837090; Eh | |||
 | 10-Oct-2022 | phenmedipham_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1029.88837155; 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 | phenol-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.33536511; Eh | |||
| 31-Mar-2024 | phenol-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.78213978; Eh | |||
| 4-Jan-2024 | phenolate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.04881751; Eh | |||
| 4-Jan-2024 | phenolate-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.99903443; Eh | |||
| 4-Jan-2024 | phenolate-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.67420932; Eh | |||
 | 22-Nov-2022 | phenyl_C4_33_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1721.94965715; Eh | |||
 | 22-Nov-2022 | phenyl_C4_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1721.97664986; Eh | |||
 | 22-Nov-2022 | phenyl_C4_33_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.94800458; Eh | |||
 | 22-Nov-2022 | phenyl_C4_33_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.94471181; Eh | |||
 | 22-Nov-2022 | phenyl_C4_35_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1721.98304401; Eh | |||
 | 22-Nov-2022 | phenyl_C4_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1721.98612542; Eh | |||
 | 22-Nov-2022 | phenyl_C4_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1721.98673864; Eh |