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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Mar-2025 | terbutryne_CONF10_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1064.8191595; Eh | |||
 | 22-May-2025 | /79 79_tBuI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -998.0236964; Eh | |||
| 22-May-2025 | /79 79_tBuI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -998.0410443; Eh | |||
| 22-May-2025 | /79 79_tBuI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -998.0047835; Eh | |||
| 22-May-2025 | /79 79_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -542.3714682; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.15166121; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.15244018; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.15204675; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.15064628; Eh | |||
 | 23-Mar-2025 | terbacil_CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.2648737; Eh |
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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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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