Browsing by Author Alcamí, Manuel
Showing results 1 to 20 of 15138
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jul-2025 | acifluorfen_CONF1_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.94576500; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF1_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1728.290616; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF1_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.95099037; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF2_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.94426454; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF2_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.95093630; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF2_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1728.296841; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF3_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1727.85820975; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF3_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1728.2039282; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF3_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.94556893; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF3_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.95048147; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF4_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1727.85719046; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF4_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.94541085; Eh | |||
 | 13-Jul-2025 | acifluorfen_CONF4_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1727.95064854; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF100_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58820714; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF104_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58755833; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF106_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58646106; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF107_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58784717; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF108_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2033.55881663; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF108_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58512156; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF108_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57171625; Eh |