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Collection's Items (Sorted by Submit Date in Descending order): 1961 to 1980 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00810971; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF570_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01178846; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF572_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01181035; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF575_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00848049; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF578_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00862762; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF579_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00845783; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF585_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00846554; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF589_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00880678; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01087982; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF591_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01029658; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF593_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01076334; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF597_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00870427; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF599_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00900288; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00950693; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF60_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00921799; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF601_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00929163; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF604_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00871879; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF606_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00931799; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF61_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00859350; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF615_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00873365; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1961 to 1980 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum