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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/Opt cyclohexyne | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -233.088699608; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP J-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -272.6916395; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP H-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -194.0148011; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP I-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -233.334209; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP K-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -272.656521; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/Opt cyclohexadiene-O-2 | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -268.955698903; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/Opt cyclohexadiene-O-1 | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -268.955698903; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP cyclohexadiene-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -233.3549732; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP quadricyclene-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -270.110147; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/diradicaloids/SP cyclooctyne-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | uwb97xd | DEF2TZVPP | -312.0166577; 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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