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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/test_set_A-L/Opt A | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -79.7456988974; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP E-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -195.2930544; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP F-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -234.641757; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP B-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -117.9029478; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP G-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -234.6142232; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP D-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -155.9559227; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP C-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -157.2232348; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/SP A-SP | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | uwb97xd | DEF2TZVPP | -79.8347412; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/Opt C | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -157.054668411; Eh | |||
 | 23-Jun-2026 | /Gaussian_output_files/test_set_A-L/Opt D | Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | DEF2SVP | -155.790202773; Eh |
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- 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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