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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): 2341 to 2360 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | pyriminobac-methyl_Z_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1274.93437935; Eh | |||
 | 27-Mar-2025 | pyriminobac-methyl_Z_CONF78_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1274.93327783; Eh | |||
 | 27-Mar-2025 | pyriminobac-methyl_Z_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1274.93271393; Eh | |||
 | 27-Mar-2025 | pyriminobac-methyl_Z_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1274.93316495; Eh | |||
 | 27-Mar-2025 | pyriminobac-methyl_Z_CONF82_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1274.93323860; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.76051604; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.76036704; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.76038881; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.75982485; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.75992264; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF55_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.76186299; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF56_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.76172839; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF58_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.76229988; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78247364; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78174368; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78473018; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF56_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78528601; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78532975; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF58_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78455882; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78204509; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2341 to 2360 of 5986
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