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Collection's Items (Sorted by Submit Date in Descending order): 2441 to 2460 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | myclobutanil_CONF39_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08530389; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08622121; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF41_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08466853; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF49_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08324130; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08615884; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF59_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08388764; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08675511; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF63_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08472017; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08491854; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08417170; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1261.08751862; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11424838; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11266860; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF101_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11230502; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11084155; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11482290; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11066919; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11099787; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11201876; Eh | |||
 | 28-Mar-2025 | myclobutanil_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1261.11347192; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2441 to 2460 of 6872
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