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Collection's Items (Sorted by Submit Date in Descending order): 1541 to 1560 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52358521; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF90_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52010116; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF91_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52054145; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF92_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52047932; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF94_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52247040; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF95_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52059547; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF96_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52063527; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF97_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52107252; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF101_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99102742; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF103_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99292040; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF108_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99262990; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF109_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99332114; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99241354; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF112_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99324164; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF113_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99244425; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF119_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99272356; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99213072; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF121_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99125663; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF122_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.98947988; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF124_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99064304; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1541 to 1560 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum