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Collection's Items (Sorted by Submit Date in Descending order): 2641 to 2660 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | naftifine_CONF118_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66918231; Eh | |||
 | 28-Mar-2025 | naftifine_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66580197; Eh | |||
 | 28-Mar-2025 | naftifine_CONF120_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66931755; Eh | |||
 | 28-Mar-2025 | naftifine_CONF122_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66951489; Eh | |||
 | 28-Mar-2025 | naftifine_CONF124_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66945379; Eh | |||
 | 28-Mar-2025 | naftifine_CONF129_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66972336; Eh | |||
 | 28-Mar-2025 | naftifine_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66858299; Eh | |||
 | 28-Mar-2025 | naftifine_CONF131_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66985732; Eh | |||
 | 28-Mar-2025 | naftifine_CONF137_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66731429; Eh | |||
 | 28-Mar-2025 | naftifine_CONF138_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66805624; Eh | |||
 | 28-Mar-2025 | naftifine_CONF139_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67132821; Eh | |||
 | 28-Mar-2025 | naftifine_CONF144_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67101490; Eh | |||
 | 28-Mar-2025 | naftifine_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66843639; Eh | |||
 | 28-Mar-2025 | naftifine_CONF152_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67142317; Eh | |||
 | 28-Mar-2025 | naftifine_CONF155_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67191758; Eh | |||
 | 28-Mar-2025 | naftifine_CONF157_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67212302; Eh | |||
 | 28-Mar-2025 | naftifine_CONF160_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67179603; Eh | |||
 | 28-Mar-2025 | naftifine_CONF161_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67155307; Eh | |||
 | 28-Mar-2025 | naftifine_CONF166_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67137272; Eh | |||
 | 28-Mar-2025 | naftifine_CONF174_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67032082; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2641 to 2660 of 6872
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