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Collection's Items (Sorted by Submit Date in Descending order): 1501 to 1520 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF557_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51998626; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52295069; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF561_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51986168; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF564_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51989706; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF567_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51992898; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52307205; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF570_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51993585; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52261066; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF581_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52030162; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF583_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52031084; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF59_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52400663; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51969503; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52345656; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF600_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51756955; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF61_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52320997; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF62_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52338191; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF63_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52333816; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF68_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52193796; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF69_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52191394; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52028762; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1501 to 1520 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum