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Collection's Items (Sorted by Submit Date in Descending order): 1941 to 1960 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF529_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01092102; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF530_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01193090; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF531_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01197273; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF536_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01052170; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF54_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01131907; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF540_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01036863; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF542_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01163957; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF543_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00917233; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF544_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01152833; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF547_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01068144; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF548_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00872941; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01107363; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF550_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00879772; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF555_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01142637; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF557_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01181367; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF56_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01074736; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF560_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00855199; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF564_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00943809; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF568_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00848065; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF569_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00937019; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1941 to 1960 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum