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Collection's Items (Sorted by Submit Date in Descending order): 241 to 260 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pirimiphos-methyl_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93034894; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93003025; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.92911435; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93252172; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93169350; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.93065076; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91939687; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91969910; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91868514; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91941725; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF14_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91888849; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91996278; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91818711; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91812565; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91775438; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91668002; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91928308; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91940378; Eh | |||
 | 20-Mar-2025 | Pirimiphos-methyl_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1560.91863312; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.04366826; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 241 to 260 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum