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Collection's Items (Sorted by Submit Date in Descending order): 2321 to 2340 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | mefentrifluconazole_CONF77_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1769.53704699; Eh | |||
 | 28-Mar-2025 | mefentrifluconazole_CONF80_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1769.53477524; Eh | |||
 | 28-Mar-2025 | mefentrifluconazole_CONF82_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1769.53466798; Eh | |||
 | 28-Mar-2025 | mefentrifluconazole_CONF85_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1769.53494389; Eh | |||
 | 28-Mar-2025 | mefentrifluconazole_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1769.53521551; Eh | |||
 | 28-Mar-2025 | mefentrifluconazole_CONF97_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1769.53716132; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82600564; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF12_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82774029; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82810700; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82937881; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF22_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82932120; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF26_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82915354; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF63_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82826794; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85222434; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85489394; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85459641; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85409467; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85422187; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85402739; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.85430499; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2321 to 2340 of 6872
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