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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | bromobutide_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.14896028; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.13495215; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.13500744; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF250_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34153569; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF251_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34259978; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF256_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34198644; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF262_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34215911; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34448227; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF264_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34269803; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF259_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34128261; Eh |
Results 386871-386880 of 397850 (Search time: 0.225 seconds).
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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