Browsing by Title
Showing results 243784 to 243803 of 317914
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 63.72655522; eV | |||
| 14-Feb-2024 | frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 72.73747523; eV | |||
 | 23-Sep-2021 | Frequency_calculation_for_Li4EPc | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 23-Sep-2021 | Frequency_calculation_for_optimized_Li4EPc | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 19-Jan-2023 | fthalide_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2297.39106043; Eh | |||
 | 19-Jan-2023 | fthalide_CONF1_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) | -2297.5877169; Eh | |||
 | 19-Jan-2023 | fthalide_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2297.40617423; Eh | |||
 | 19-Jan-2023 | fthalide_CONF1_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) | -2297.6023555; Eh | |||
 | 19-Jan-2023 | fthalide_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2297.39978122; Eh | |||
 | 19-Jan-2023 | fthalide_CONF1_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) | -2297.5967518; Eh | |||
 | 31-Mar-2023 | Fuberidazole_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -609.14002062; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -608.75145530; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF1_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -608.9273888; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF1_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -608.9431854; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -608.76873413; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -608.76557697; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF1_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -608.9409047; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -608.76708243; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF2_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -608.9416469; Eh | |||
 | 1-Dec-2022 | fuberidazole_CONF2_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -608.9406327; Eh |