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Collection's Items (Sorted by Submit Date in Descending order): 1981 to 2000 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF616_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00956256; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF62_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00659871; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF626_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00926815; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF627_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01086653; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF629_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01116968; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF632_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00956857; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF633_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01170522; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF634_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01083127; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF644_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01036852; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF645_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01022166; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF65_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01103193; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF66_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01094084; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF665_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00888648; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF669_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01268152; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF67_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01146804; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF671_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00703548; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF672_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01209856; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF676_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00822453; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF68_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00894899; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF681_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01173867; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1981 to 2000 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum