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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Mar-2025 | bixlozone_CONF14_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) | -1590.9963794; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF14_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) | -1591.0033298; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF11_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) | -1590.9852339; Eh | |||
 | 14-Mar-2025 | clomazone_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.15112801; Eh | |||
 | 14-Mar-2025 | clomazone_CONF14_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.15346818; Eh | |||
 | 14-Mar-2025 | clomazone_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.15778280; Eh | |||
 | 14-Mar-2025 | clomazone_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.15913451; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76390348; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF14_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76542445; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF39_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.77093083; Eh |
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