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Collection's Items (Sorted by Submit Date in Descending order): 1101 to 1120 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF92_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51164006; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF94_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51305644; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF95_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51172062; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF96_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51172275; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF97_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51222402; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF98_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.51115904; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53100197; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53025107; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF101_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53113260; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF102_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52944237; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF104_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52983665; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF105_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52968887; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF106_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52987160; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53015663; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF117_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52831860; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF118_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53000541; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF119_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53000238; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53254980; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF120_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53008769; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF121_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52956812; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1101 to 1120 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum