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Collection's Items (Sorted by Submit Date in Descending order): 601 to 620 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | dodemorph_trans_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06345763; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06613016; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06578281; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06366398; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06361417; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06333150; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06362150; Eh | |||
 | 28-Mar-2025 | dodemorph_trans_CONF89_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -837.06486951; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1455.20547732; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1455.20503597; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1455.20367103; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1455.20638133; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1455.20403043; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23084135; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23062546; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23195622; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23078252; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23018355; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22940782; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RR_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23233393; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 601 to 620 of 6872
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