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Collection's Items (Sorted by Submit Date in Descending order): 161 to 180 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | bromuconazole_trans_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78648681; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78674723; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66789990; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF106_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66949741; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF108_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66876522; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF109_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66938506; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF112_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66976015; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF12_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66573576; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF13_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66803084; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF16_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66621626; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF17_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66542623; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66655089; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF20_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66531080; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF22_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66648489; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF26_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66793518; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF27_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66583300; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF28_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66425416; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66809545; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF36_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66846731; Eh | |||
 | 28-Mar-2025 | difenoconazole_RR_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2044.66602569; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 161 to 180 of 6872
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