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Collection's Items (Sorted by Submit Date in Descending order): 481 to 500 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF145_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06479559; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF146_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06796428; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF149_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06771433; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF160_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06518425; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF161_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06548691; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF163_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06526844; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF165_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06626075; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF168_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06474114; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF169_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06635024; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF174_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06490073; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF178_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06732280; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF181_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06571047; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF183_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06385935; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF186_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06597585; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF187_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06604570; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF191_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06851886; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF192_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06868353; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF198_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06865274; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF202_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06562487; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF205_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06666625; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 481 to 500 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum