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Collection's Items (Sorted by Submit Date in Descending order): 461 to 480 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF899_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04488973; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF90_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04671087; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF900_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04475094; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF906_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04570532; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF91_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04669294; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF911_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04649218; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF92_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04691485; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF96_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04402102; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF97_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04402609; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06579207; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF110_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06468392; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF111_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06467416; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF115_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06747373; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF116_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06749203; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF127_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06751371; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF129_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06738386; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF131_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06674129; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF135_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06516802; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF137_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06643723; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF139_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06638817; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 461 to 480 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum