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Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | dodemorph_cis_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06362856; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06333358; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.06080388; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.06081639; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.06052440; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05789535; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05786485; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05785590; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05716686; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05788757; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF84_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -837.05765329; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07880442; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07886638; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07845691; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07605772; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07601500; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07596470; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07441044; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07614702; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07700284; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 6872
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