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Collection's Items (Sorted by Submit Date in Descending order): 1321 to 1340 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF101_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52219302; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52068789; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF104_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52098681; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF105_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52076529; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF106_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52069914; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52091917; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF117_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51935151; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF118_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52063472; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF119_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52063825; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52363180; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF120_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52064976; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF121_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52033996; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF122_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52074860; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF123_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52216452; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF125_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52301675; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF126_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52028350; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF127_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52027667; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52062037; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF132_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52181808; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF133_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52014801; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1321 to 1340 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum