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Collection's Items (Sorted by Submit Date in Descending order): 641 to 660 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | epoxiconazole_RS_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23096814; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23100840; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23008066; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22723228; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23006865; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22855261; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22879690; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.23069182; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF12_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.21928512; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF13_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22302408; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF15_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22312903; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF19_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22136392; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF3_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22042395; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22095473; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22104077; Eh | |||
 | 28-Mar-2025 | epoxiconazole_RS_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1455.22177286; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1777.70086292; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1777.69967454; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF15_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1777.70190917; Eh | |||
 | 28-Mar-2025 | etaconazole_RR_CONF17_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1777.69921359; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 641 to 660 of 6872
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