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Collection's Items (Sorted by Submit Date in Descending order): 2461 to 2480 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF29_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46372528; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF307_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46641996; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF309_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46423574; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF338_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46416736; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF346_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46415488; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF368_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46606515; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF369_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46476892; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF371_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46612960; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF386_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46645017; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF389_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46691274; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46577196; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF407_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46406133; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF41_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46404581; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF415_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46484412; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF449_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46430030; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF455_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46542431; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF468_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46393087; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF471_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46551910; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF480_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46542200; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF483_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46518426; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2461 to 2480 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum