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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Nov-2023 | azimsulfuron_CONF66_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1826.9458701; Eh | |||
 | 5-Dec-2023 | endoZ_07-07b_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_06-06b_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_05-06_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_04b-05_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_06b-07_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_06b | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_05 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_07 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 5-Dec-2023 | endoZ_06 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |
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Subject
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 185 Rhodium
- 161 C-H activation
- 122 electrophilic anions
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