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DOI: 10.19061/iochem-bd-6-516
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Collection's Items (Sorted by Submit Date in Descending order): 1241 to 1260 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | florasulam_CONF44_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1659.35739821; Eh | |||
 | 27-Mar-2025 | florasulam_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1659.35694056; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1832.17176548; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1832.17189435; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1832.17180566; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19633887; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19628912; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19668080; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19664521; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19682322; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19381269; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19410143; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19444075; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19461619; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19472713; Eh | |||
 | 27-Mar-2025 | flucarbazone-Na_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1832.19116533; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85516371; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85426427; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85469952; Eh | |||
 | 27-Mar-2025 | flumetsulam_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1484.85448921; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1241 to 1260 of 5986
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