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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Nov-2024 | /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor DMSO-noH_radcial | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -552.466830306; Eh | |||
 | 7-Nov-2024 | /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor phthalimide-rad | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -512.252245533; Eh | |||
 | 7-Nov-2024 | /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA_complex_with_Phtl_anion_lowestE_conformer | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31G(D,P) 6-31+G(D,P) | -1487.82838333; Eh | |||
 | 7-Nov-2024 | /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_EZisomer_eq | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31G(D,P) 6-31+G(D,P) | -1487.82776281; Eh | |||
 | 7-Nov-2024 | /Radical_attack_on_phthalonitrile_ deprotonation_phthalimide_TS_10_4_post_intermediate | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1203.59634705; Eh | |||
 | 7-Nov-2024 | /Radical_attack_on_phthalonitrile_ RAE_RA_fragmentation_TS_17_1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -975.413868477; Eh | |||
 | 7-Nov-2024 | /Radical_attack_on_phthalonitrile_ RAE_radical_anion | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -975.443476265; Eh | |||
 | 7-Nov-2024 | /Fukui_indices_ ac_Rb | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -345.4734206; Eh | |||
 | 13-Mar-2026 | syn-I3 | Ni, Shao-Fei | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -906.724272994; Eh | |||
| 13-Mar-2026 | syn-P1 | Ni, Shao-Fei | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -806.358077747; 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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