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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | /model_system CH_star_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.87929269; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb2_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68589488; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68755530; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb2_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68714384; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.69702283; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_cat_aaab | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4940.05880149; Eh | ||||
22-Sep-2023 | Acephate_CONF10_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1178.7673808; Eh | ||||
25-Jan-2024 | aimel_062664 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -367.3562666; Eh | ||||
25-Jan-2024 | aimel_062690 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.0965895; Eh | ||||
25-Jan-2024 | aimel_062688 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.2229879; Eh |
Results 19141-19150 of 19541 (Search time: 0.014 seconds).
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 185 Rhodium
- 161 C-H activation
- 122 electrophilic anions
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