Browsing by Title
Showing results 193153 to 193172 of 317984
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2022 | 245-T_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1914.24132869; Eh | |||
 | 8-Oct-2022 | 245-T_CONF5_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1914.4447767; Eh | |||
 | 8-Oct-2022 | 245-T_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1914.23573789; Eh | |||
 | 8-Oct-2022 | 245-T_CONF5_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1914.440079; Eh | |||
 | 8-Oct-2022 | 245-T_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1914.22205214; Eh | |||
 | 8-Oct-2022 | 245-T_CONF6_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1914.4248775; Eh | |||
 | 8-Oct-2022 | 245-T_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1914.24229990; Eh | |||
 | 8-Oct-2022 | 245-T_CONF6_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1914.4456019; Eh | |||
 | 8-Oct-2022 | 245-T_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1914.23695212; Eh | |||
 | 8-Oct-2022 | 245-T_CONF6_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1914.4413656; Eh | |||
 | 27-Jul-2023 | 24_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -707.445760068; Eh | |||
 | 28-Jul-2023 | 24_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -707.445760068; Eh | |||
 | 27-Jul-2023 | 24_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -707.884862329; Eh | |||
 | 28-Jul-2023 | 24_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -707.884862329; Eh | |||
 | 21-Oct-2021 | 24r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.14341594; eV | |||
 | 2-Mar-2022 | 25-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 25-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 17-Apr-2024 | 26-DtBP_bare_ion | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -563.64031458; Eh | |||
| 17-Apr-2024 | 26-DtBP_water_cluster | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -640.13347592; Eh | |||
 | 2-Mar-2022 | 26-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - |