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Collection's Items (Sorted by Submit Date in Descending order): 2441 to 2460 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF167_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46518613; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF175_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46481862; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF180_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46526684; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF197_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46631718; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF200_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46566579; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF205_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46440366; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF210_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46537594; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF213_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46447701; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF214_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46381666; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF219_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46464358; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF221_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46310783; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF228_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46470359; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF230_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46528653; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF232_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46428679; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF237_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46405082; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF240_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46615041; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF250_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46611833; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF271_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46455687; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF278_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46472230; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF288_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46396406; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2441 to 2460 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum