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Collection's Items (Sorted by Submit Date in Descending order): 2621 to 2640 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | naftifine_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68537173; Eh | |||
 | 28-Mar-2025 | naftifine_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68508744; Eh | |||
 | 28-Mar-2025 | naftifine_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67746231; Eh | |||
 | 28-Mar-2025 | naftifine_CONF80_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68517772; Eh | |||
 | 28-Mar-2025 | naftifine_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68227756; Eh | |||
 | 28-Mar-2025 | naftifine_CONF85_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68176727; Eh | |||
 | 28-Mar-2025 | naftifine_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68524170; Eh | |||
 | 28-Mar-2025 | naftifine_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67745510; Eh | |||
 | 28-Mar-2025 | naftifine_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68508793; Eh | |||
 | 28-Mar-2025 | naftifine_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68501131; Eh | |||
 | 28-Mar-2025 | naftifine_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68491051; Eh | |||
 | 28-Mar-2025 | naftifine_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68515419; Eh | |||
 | 28-Mar-2025 | naftifine_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68541456; Eh | |||
 | 28-Mar-2025 | naftifine_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.68245884; Eh | |||
 | 28-Mar-2025 | naftifine_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66838670; Eh | |||
 | 28-Mar-2025 | naftifine_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67125061; Eh | |||
 | 28-Mar-2025 | naftifine_CONF104_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67154403; Eh | |||
 | 28-Mar-2025 | naftifine_CONF105_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67165497; Eh | |||
 | 28-Mar-2025 | naftifine_CONF106_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.67126205; Eh | |||
 | 28-Mar-2025 | naftifine_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -867.66534705; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2621 to 2640 of 6872
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