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Collection's Items (Sorted by Submit Date in Descending order): 1201 to 1220 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Propetamphos_CONF281_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52954230; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF29_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53075026; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF290_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53129373; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF293_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53133638; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF294_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52846618; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF295_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53144419; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53118202; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF30_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53069996; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF301_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52947084; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF304_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52926571; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF305_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52930442; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF307_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52924767; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF31_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53052980; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF314_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52934623; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF319_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52929878; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF32_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.53103229; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF320_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52910819; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF322_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52935351; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF323_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52792115; Eh | |||
 | 20-Mar-2025 | Propetamphos_CONF327_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1488.52820576; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1201 to 1220 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum