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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_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.77320241; Eh | |||
 | 14-Mar-2025 | clomazone_CONF13_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) | -1131.3736184; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF9_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) | -1590.9963786; Eh | |||
 | 14-Mar-2025 | bixlozone_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) | -1591.0033977; Eh | |||
 | 14-Mar-2025 | clomazone_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.16065331; Eh | |||
 | 14-Mar-2025 | clomazone_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.15878633; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76342294; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76336355; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76204196; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF43_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.77403943; Eh |
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