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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): 1721 to 1740 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | metosulam_CONF161_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69111201; Eh | |||
 | 27-Mar-2025 | metosulam_CONF164_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69192121; Eh | |||
 | 27-Mar-2025 | metosulam_CONF165_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69144798; Eh | |||
 | 27-Mar-2025 | metosulam_CONF166_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69071312; Eh | |||
 | 27-Mar-2025 | metosulam_CONF182_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69235087; Eh | |||
 | 27-Mar-2025 | metosulam_CONF183_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69287342; Eh | |||
 | 27-Mar-2025 | metosulam_CONF184_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69311445; Eh | |||
 | 27-Mar-2025 | metosulam_CONF198_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69258833; Eh | |||
 | 27-Mar-2025 | metosulam_CONF200_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69265492; Eh | |||
 | 27-Mar-2025 | metosulam_CONF209_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69247423; Eh | |||
 | 27-Mar-2025 | metosulam_CONF210_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69242219; Eh | |||
 | 27-Mar-2025 | metosulam_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69339711; Eh | |||
 | 27-Mar-2025 | metosulam_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69294283; Eh | |||
 | 27-Mar-2025 | metosulam_CONF101_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69313609; Eh | |||
 | 27-Mar-2025 | metosulam_CONF150_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69218955; Eh | |||
 | 27-Mar-2025 | metosulam_CONF151_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69207046; Eh | |||
 | 27-Mar-2025 | metosulam_CONF152_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69195693; Eh | |||
 | 27-Mar-2025 | metosulam_CONF155_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69168394; Eh | |||
 | 27-Mar-2025 | metosulam_CONF156_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69284640; Eh | |||
 | 27-Mar-2025 | metosulam_CONF157_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69235002; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1721 to 1740 of 5986
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