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Collection's Items (Sorted by Submit Date in Descending order): 1481 to 1500 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | imazalil_CONF68_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08471672; Eh | |||
 | 28-Mar-2025 | imazalil_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08556186; Eh | |||
 | 28-Mar-2025 | imazalil_CONF70_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08267631; Eh | |||
 | 28-Mar-2025 | imazalil_CONF80_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08491842; Eh | |||
 | 28-Mar-2025 | imazalil_CONF82_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08467763; Eh | |||
 | 28-Mar-2025 | imazalil_CONF85_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08429604; Eh | |||
 | 28-Mar-2025 | imazalil_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08315155; Eh | |||
 | 28-Mar-2025 | imazalil_CONF90_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08407132; Eh | |||
 | 28-Mar-2025 | imazalil_CONF106_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10511511; Eh | |||
 | 28-Mar-2025 | imazalil_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10457841; Eh | |||
 | 28-Mar-2025 | imazalil_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10454538; Eh | |||
 | 28-Mar-2025 | imazalil_CONF131_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10468675; Eh | |||
 | 28-Mar-2025 | imazalil_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10755153; Eh | |||
 | 28-Mar-2025 | imazalil_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10670214; Eh | |||
 | 28-Mar-2025 | imazalil_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10734793; Eh | |||
 | 28-Mar-2025 | imazalil_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10678552; Eh | |||
 | 28-Mar-2025 | imazalil_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10695287; Eh | |||
 | 28-Mar-2025 | imazalil_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10626830; Eh | |||
 | 28-Mar-2025 | imazalil_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10410098; Eh | |||
 | 28-Mar-2025 | imazalil_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1647.10699365; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1481 to 1500 of 6872
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