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Collection's Items (Sorted by Submit Date in Descending order): 1801 to 1820 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01074726; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF224_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01337886; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF225_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00864111; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF226_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01260599; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF229_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00844437; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00712350; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF230_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01206124; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF231_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00808981; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF232_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00839446; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF249_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00925650; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF251_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00822937; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF252_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01288433; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF253_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00966874; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00859081; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF270_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01036566; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF273_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00881156; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF278_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00903237; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF280_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00928637; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF282_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01002869; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF284_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01084263; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1801 to 1820 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum