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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Nov-2024 | /Fukui_indices_ py-COb | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -361.5850516; Eh | |||
 | 7-Nov-2024 | /Radical_attack_on_phthalonitrile_ deprotonation_phthalimide_TS_10_4_pre_intermediate | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1203.57511472; Eh | |||
 | 7-Nov-2024 | /Radical_attack_on_phthalonitrile_ deprotonation_phthalimide_TS_10_4 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1203.55859046; Eh | |||
 | 7-Nov-2024 | /Radical_attack_on_phthalonitrile_ I2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -690.627889126; Eh | |||
 | 21-Jul-2025 | /full_M11_MWB60-6-31+Gd_SMD-DMSO input_rot1 | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM11 | 6-31+G(D) MWB60 GEN | -3075.93902827; Eh | |||
 | 21-Jul-2025 | /full_M11_MWB60-6-311+Gdp_SMD-water input | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM11 | 6-311+G(D,P) MWB60 GEN | -3076.62540966; Eh | |||
 | 21-Jul-2025 | /full_M11_MWB60-6-31+Gd_SMD-DMSO input | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM11 | 6-31+G(D) MWB60 GEN | -3075.91649851; Eh | |||
 | 21-Jul-2025 | /organic_M11_MWB60-6-31+Gd_SMD-DMSO input | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM11 | 6-31+G(D) | -1694.98559468; Eh | |||
 | 13-Mar-2026 | anti-TS5 | Ni, Shao-Fei | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1705.46146897; Eh | |||
| 13-Mar-2026 | syn-TS5 | Ni, Shao-Fei | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1705.44809378; 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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