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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-May-2025 | /27 27_TMA_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -919.7763832; Eh | |||
| 22-May-2025 | /27 27_TMA_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -919.7389476; Eh | |||
| 22-May-2025 | /27 27_tBuI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1200.9291021; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF365_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10246762; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF344_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10306746; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF349_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10316495; Eh | |||
 | 18-Mar-2025 | tefuryltrione_CONF348_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10107665; Eh | |||
| 22-May-2025 | /27 27_NBO | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2TZVPP | -745.2807049; Eh | |||
 | 27-Mar-2025 | ethoxisulfuron_CONF1271_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39090994; Eh | |||
 | 27-Mar-2025 | ethoxisulfuron_CONF1270_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39115973; Eh |
Results 386131-386140 of 397199 (Search time: 0.21 seconds).
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Subject
- 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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