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Collection's Items (Sorted by Submit Date in Descending order): 481 to 500 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | diniconazole_Z_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79170705; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79014210; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79045668; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05900200; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF100_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05739523; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05342778; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05712518; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05605799; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF128_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05823736; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05908399; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05532588; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.06001377; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF152_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05871569; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05851011; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF161_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05809481; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05712747; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05952092; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05713737; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF21_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05913770; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF213_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05696496; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 481 to 500 of 6872
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