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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): 2101 to 2120 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | pyriftalid_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75836660; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.76010536; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75834980; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75802394; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75824766; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75828395; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75985193; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF30_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75820835; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF31_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75794763; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75940175; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75987313; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75581742; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75585547; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75654443; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF14_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75387222; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75401186; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75547994; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75398249; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75403217; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF30_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75385736; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2101 to 2120 of 5986
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