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Collection's Items (Sorted by Submit Date in Descending order): 1261 to 1280 of 6276
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Mar-2025 | Flucythrinate_CONF83_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11917907; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF85_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.12068791; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF867_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11770882; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF871_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11884027; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF876_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11772778; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.12046338; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11913666; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF90_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.12060851; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11696729; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.11736778; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10535311; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF124_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10770949; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF127_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10754250; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF145_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10773433; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF167_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10574072; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10552363; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF187_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10662923; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10560991; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10525885; Eh | |||
 | 24-Mar-2025 | Flucythrinate_CONF202_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1560.10541175; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1261 to 1280 of 6276
