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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): 2361 to 2380 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | pyrimisulfan_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78289796; Eh | |||
 | 27-Mar-2025 | pyrimisulfan_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.78223435; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1770.91928722; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1770.91860235; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1770.91924916; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1770.91921970; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1770.91933303; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93960168; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93807905; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.94054195; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.94037634; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93888219; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93423600; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93334036; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93566118; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93547873; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93414685; Eh | |||
 | 27-Mar-2025 | pyrithiobac-Na_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1770.93368144; Eh | |||
 | 27-Mar-2025 | pyroxsulam_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1943.81295210; Eh | |||
 | 27-Mar-2025 | pyroxsulam_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1943.81440605; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2361 to 2380 of 5986
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