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Collection's Items (Sorted by Submit Date in Descending order): 921 to 940 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF906_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05428626; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF907_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05391871; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF91_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05617031; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF911_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05458615; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF92_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05649768; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF96_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05296451; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF97_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05296574; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51258959; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51210491; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF101_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51294333; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF102_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51151791; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51070831; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF105_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51061572; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF106_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51071629; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51210542; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF117_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51032247; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF118_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51194623; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF119_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51194613; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51352334; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF120_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51194922; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 921 to 940 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum