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Collection's Items (Sorted by Submit Date in Descending order): 1781 to 1800 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF182_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00940517; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF183_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00936122; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF186_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00857752; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF189_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01241723; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF190_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00800879; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF191_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00815184; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF193_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00946068; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF194_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01227244; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF195_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00861042; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF197_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01202283; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00916370; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01136116; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF201_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01007917; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF207_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00962421; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF208_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00963864; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF209_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01037823; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF210_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01033253; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF211_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01007391; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF213_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00772481; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF218_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01035303; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1781 to 1800 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum