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Collection's Items (Sorted by Submit Date in Descending order): 521 to 540 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF260_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06619328; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF271_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06648376; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF279_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06661299; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF283_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06488542; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF294_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06617423; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF496_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06496854; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF501_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06758842; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF502_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06622363; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF505_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06777702; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF506_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06712225; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF509_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06447349; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF510_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06760619; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF514_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06709156; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF516_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06712014; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF517_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06599820; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF518_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06601729; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF519_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06629527; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF52_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06504499; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF521_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06671989; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF522_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06799053; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 521 to 540 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum