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Collection's Items (Sorted by Submit Date in Descending order): 1441 to 1460 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | hexaconazole_CONF35_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70528494; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF39_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70419105; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70652313; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70478637; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF57_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70456998; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70481398; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF61_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70550957; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF68_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70363807; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70549938; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70351361; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.70539497; Eh | |||
 | 28-Mar-2025 | imazalil_CONF106_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08343066; Eh | |||
 | 28-Mar-2025 | imazalil_CONF115_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08270777; Eh | |||
 | 28-Mar-2025 | imazalil_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08514447; Eh | |||
 | 28-Mar-2025 | imazalil_CONF15_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08386122; Eh | |||
 | 28-Mar-2025 | imazalil_CONF16_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08479069; Eh | |||
 | 28-Mar-2025 | imazalil_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08445627; Eh | |||
 | 28-Mar-2025 | imazalil_CONF19_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08326175; Eh | |||
 | 28-Mar-2025 | imazalil_CONF20_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08395514; Eh | |||
 | 28-Mar-2025 | imazalil_CONF22_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08337634; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1441 to 1460 of 6872
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