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Collection's Items (Sorted by Submit Date in Descending order): 541 to 560 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | dodemorph_cis_CONF31_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07614579; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF34_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07554750; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07593527; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF36_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07582834; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07844842; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF46_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07624567; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF49_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07537767; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07817722; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF54_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07643580; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07831204; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07596261; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07522081; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.07547746; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06561169; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF100_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06517711; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06306266; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06638669; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06622042; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06603536; Eh | |||
 | 28-Mar-2025 | dodemorph_cis_CONF161_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06577731; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 541 to 560 of 6872
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