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DOI: 10.19061/iochem-bd-6-516
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Collection's Items (Sorted by Submit Date in Descending order): 2441 to 2460 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | thiencarbazone-methyl_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2007.82692479; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85328863; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85422112; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85400800; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85434738; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85423450; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85023507; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85446626; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85437863; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85428119; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85412999; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85178649; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF11_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85271279; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF12_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85266035; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF14_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85250147; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF15_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85319387; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF16_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85279567; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF17_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85241500; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF18_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85311073; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF20_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.84878266; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2441 to 2460 of 5986
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