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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Rh2(s-TCPTTL)4 rh2stcpttl4_aaab | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -11163.2330458; Eh | ||||
20-Jul-2022 | /Rh2(s-TCPTTL)4 rh2stcpttl4_aaaa | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -11163.2511410; Eh | ||||
9-Jan-2024 | /model_system rh2hco4_gas | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -975.834325994; Eh | ||||
9-Jan-2024 | /model_system ketone_acetal_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.84221883; Eh | ||||
9-Jan-2024 | /model_system CHCR_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.88315521; Eh | ||||
9-Jan-2024 | /model_system 1_H_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -454.033685087; Eh | ||||
9-Jan-2024 | /model_system 1_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -454.035756109; Eh | ||||
9-Jan-2024 | /model_system 2_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36906575; Eh | ||||
9-Jan-2024 | /model_system 2_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36857311; Eh | ||||
9-Jan-2024 | /model_system 13_cyclodiene | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -233.426395738; Eh |
Results 21-30 of 54 (Search time: 0.001 seconds).
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Subject
- 42 Rhodium
- 32 C-C activation
- 12 Olefination
- 12 Palladium
- 10 Carbenes
- 10 Lactones
Program name
- 54 Gaussian
Method
- 12 RMN15