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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Mar-2025 | acifluorfen_CONF3_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) | -1728.7524591; Eh | |||
 | 13-Mar-2025 | acifluorfen_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) | -1728.7529916; Eh | |||
 | 13-Mar-2025 | acifluorfen_CONF6_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) | -1728.7323811; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.13002897; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.12939006; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.12943644; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.12963049; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.12969877; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.12961640; Eh | |||
 | 13-Mar-2025 | trifludimoxazin_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1834.13839371; Eh |
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