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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Mar-2025 | fluthiacet-methyl_CONF127_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2327.14229314; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF118_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2327.14251554; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF120_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2327.14233642; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF117_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2327.14158712; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2327.14321345; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF121_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2327.14208852; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_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) | -2327.4985653; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF29_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) | -2327.4733074; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF64_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) | -2327.4982674; Eh | |||
 | 13-Mar-2025 | fluthiacet-methyl_CONF12_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) | -2327.4991443; Eh |
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