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Collection's Items (Sorted by Submit Date in Descending order): 441 to 460 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | difenoconazole_RS_CONF53_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68806387; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF64_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68957025; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68636817; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF74_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68974434; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF81_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68946955; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF85_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68915432; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68683923; Eh | |||
 | 28-Mar-2025 | difenoconazole_RS_CONF98_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2044.68874006; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77833843; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77422659; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77492200; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.80093218; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79766198; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79870599; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79892331; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79914145; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79117029; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF13_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78696288; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78895608; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78961844; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 441 to 460 of 6872
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