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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 8-Oct-2022 | 24-D_CONF2_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) | -1454.8184948; Eh | |||
 | 8-Oct-2022 | 24-D_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.61448951; Eh | |||
 | 8-Oct-2022 | 24-D_CONF5_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) | -1454.8003841; Eh | |||
 | 8-Oct-2022 | 24-D_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.63363317; Eh | |||
 | 8-Oct-2022 | 24-D_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) | -1454.8199822; Eh |