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Collection's Items (Sorted by Submit Date in Descending order): 2361 to 2380 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | metconazole_cis_CONF55_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.84422598; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF58_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.84388479; Eh | |||
 | 28-Mar-2025 | metconazole_cis_CONF63_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1360.84519692; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82040163; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF11_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82375796; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF15_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82467925; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF16_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82197981; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF17_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82137178; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82513700; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF21_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82226885; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF24_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82056947; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF27_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82190149; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF28_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82263180; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF29_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82213411; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.81936302; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.81982922; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF44_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.81991290; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82353138; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82350175; Eh | |||
 | 28-Mar-2025 | metconazole_trans_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1360.82318370; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2361 to 2380 of 6872
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