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Collection's Items (Sorted by Submit Date in Descending order): 2501 to 2520 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | myclobutanil_CONF78_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.10534094; Eh | |||
 | 28-Mar-2025 | naftifine_CONF100_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66244376; Eh | |||
 | 28-Mar-2025 | naftifine_CONF102_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66203124; Eh | |||
 | 28-Mar-2025 | naftifine_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66178126; Eh | |||
 | 28-Mar-2025 | naftifine_CONF105_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66176880; Eh | |||
 | 28-Mar-2025 | naftifine_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.65586546; Eh | |||
 | 28-Mar-2025 | naftifine_CONF126_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66019846; Eh | |||
 | 28-Mar-2025 | naftifine_CONF127_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66004138; Eh | |||
 | 28-Mar-2025 | naftifine_CONF129_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66029748; Eh | |||
 | 28-Mar-2025 | naftifine_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.65571338; Eh | |||
 | 28-Mar-2025 | naftifine_CONF130_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66020201; Eh | |||
 | 28-Mar-2025 | naftifine_CONF145_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66367566; Eh | |||
 | 28-Mar-2025 | naftifine_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.65605817; Eh | |||
 | 28-Mar-2025 | naftifine_CONF152_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66286964; Eh | |||
 | 28-Mar-2025 | naftifine_CONF153_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66258025; Eh | |||
 | 28-Mar-2025 | naftifine_CONF155_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66270406; Eh | |||
 | 28-Mar-2025 | naftifine_CONF157_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66286125; Eh | |||
 | 28-Mar-2025 | naftifine_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.65604788; Eh | |||
 | 28-Mar-2025 | naftifine_CONF167_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66193841; Eh | |||
 | 28-Mar-2025 | naftifine_CONF169_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -867.66182208; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2501 to 2520 of 6872
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