Browsing by Title
Showing results 193000 to 193019 of 317680
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2023 | 23_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -326.533174367; Eh | ||||
28-Jul-2023 | 23_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -326.533174367; Eh | ||||
31-Mar-2023 | 23_OH_67CLQUINOXALINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1488.05559204; Eh | ||||
27-Jul-2023 | 23_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -326.993428764; Eh | ||||
28-Jul-2023 | 23_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -326.993428764; Eh | ||||
21-Oct-2021 | 23r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.21125915; eV | ||||
2-Mar-2022 | 24-29-TSS-S | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | ||||
2-Mar-2022 | 24-29-TSS-STEP1-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | ||||
2-Mar-2022 | 24-29-TSS-STEP2-T | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | ||||
8-Oct-2022 | 24-D_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.61551314; Eh | ||||
8-Oct-2022 | 24-D_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) | -1454.8022905; Eh | ||||
8-Oct-2022 | 24-D_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.63430633; Eh | ||||
8-Oct-2022 | 24-D_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) | -1454.8212074; Eh | ||||
8-Oct-2022 | 24-D_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.62933957; Eh | ||||
8-Oct-2022 | 24-D_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) | -1454.8173268; Eh | ||||
8-Oct-2022 | 24-D_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.61557330; Eh | ||||
8-Oct-2022 | 24-D_CONF2_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) | -1454.8024742; Eh | ||||
8-Oct-2022 | 24-D_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.63533171; Eh | ||||
8-Oct-2022 | 24-D_CONF2_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) | -1454.821982; Eh | ||||
8-Oct-2022 | 24-D_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.63080125; Eh |