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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-May-2025 | /31 31_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -427.9750998; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF396_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10616811; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF387_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10590287; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF384_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10331681; Eh | |||
| 22-May-2025 | /31 31_2COOMe_a | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -924.2931846; Eh | |||
| 22-May-2025 | /31 31_2COOMe_p | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -924.2463871; Eh | |||
| 22-May-2025 | /31 31_2COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -924.2402254; Eh | |||
| 22-May-2025 | /31 31_COOMe_a | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -734.476044; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF329_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10720414; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF328_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10734337; Eh |
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- 12381 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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