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Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Phoxim_CONF99_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.15125682; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91270976; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91032292; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91077646; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91104472; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91333500; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91163763; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91160272; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91164112; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91093981; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91128378; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91242254; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93217757; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93206987; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93071332; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93168899; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93087554; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93088715; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93282408; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93066689; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum