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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP cyclohexyne-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -233.3400316; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP L-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -311.9856897; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/Opt benzyne | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -230.655717906; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/Opt cubene | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -307.845887497; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/Opt ABO | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -272.374129911; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP cyclohexadiene-O-2-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -269.2491674; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP cyclohexadiene-O-1-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -269.2544825; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP benzyne-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -230.9034378; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP cubene-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -308.1673079; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP ABO-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -272.6631609; 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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