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Collection's Items (Sorted by Submit Date in Descending order): 781 to 800 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF522_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05583372; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF526_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05283866; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF53_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05316835; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF534_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05489482; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF535_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05489307; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF54_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05409321; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF543_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05459406; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF544_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05453085; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF545_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05573713; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF549_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05373098; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF559_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05534321; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF564_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05395298; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF565_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05479720; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF568_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05333620; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05453421; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF570_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05494244; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF571_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05492236; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF572_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05490117; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF578_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05490963; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05472549; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 781 to 800 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum