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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Mar-2025 | clomazone_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.15905107; Eh | |||
 | 14-Mar-2025 | clomazone_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1131.16115081; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76565189; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF32_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76307010; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.77221710; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.75196228; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.75327857; Eh | |||
 | 14-Mar-2025 | clomazone_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) | -1131.3735482; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF7_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) | -1590.9967151; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF43_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) | -1591.0033929; Eh |
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