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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): 1981 to 2000 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | propoxycarbazone-Na_CONF69_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40091356; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF71_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40089906; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40021812; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF77_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40121471; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40003649; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF82_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40128770; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF83_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40057334; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.40064880; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39969406; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF101_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39610158; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF102_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39587959; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF103_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39568038; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF106_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39796791; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF108_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39566836; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF109_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39531042; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF112_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39544139; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF12_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39751398; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF131_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39924271; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF133_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39912164; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF136_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39895464; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1981 to 2000 of 5986
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