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Collection's Items (Sorted by Submit Date in Descending order): 641 to 660 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF881_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06538538; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF882_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06718890; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF886_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06766816; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF889_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06678859; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF890_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06678144; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF891_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06672318; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF892_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06628964; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF893_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06472178; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF899_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06525325; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF90_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06800941; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF900_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06535287; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF901_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06500907; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF906_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06644043; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06796198; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF911_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06686444; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06802064; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06427817; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06427157; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05457540; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF110_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05314489; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 641 to 660 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum