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Collection's Items (Sorted by Submit Date in Descending order): 1921 to 1940 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF49_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00673103; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF491_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01086743; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF497_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00905613; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF498_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00824503; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF499_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01075015; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF500_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01072490; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF501_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00789241; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF502_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00790509; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF503_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01065010; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF504_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01086161; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF505_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01059743; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF507_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01032636; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF51_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01035360; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF511_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00967745; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF514_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00846012; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF52_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00659249; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF520_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01066212; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF522_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01046515; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF523_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00792766; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF528_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01066515; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1921 to 1940 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum