Browsing by Subject C-C activation
Showing results 61 to 80 of 138
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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 TS5_H-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81016789; Eh | |||
 | 9-Jan-2024 | /model_system TS5_H-cis-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81021148; Eh | |||
 | 9-Jan-2024 | /model_system TS5_H-trans-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80658558; Eh | |||
 | 9-Jan-2024 | /model_system TS5_H-trans-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80665309; Eh | |||
 | 9-Jan-2024 | /model_system TS5_H-trans-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81328645; Eh | |||
 | 9-Jan-2024 | /model_system TS5_H-trans-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81347208; Eh | |||
 | 9-Jan-2024 | /model_system TS6_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82249047; Eh | |||
 | 9-Jan-2024 | /model_system TS6_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81923983; Eh | |||
 | 9-Jan-2024 | /model_system TS7_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82305382; Eh | |||
 | 9-Jan-2024 | /model_system TS7_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81900703; Eh | |||
 | 9-Jan-2024 | /model_system TS8_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82342209; Eh | |||
 | 9-Jan-2024 | /model_system TS8_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81952789; Eh | |||
 | 9-Jan-2024 | /model_system TS9_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GENECP | -1553.81347787; Eh | |||
 | 2-Mar-2023 | p-cym | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -388.754753376; Eh | |||
 | 2-Mar-2023 | PC3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1145.17943036; Eh | |||
 | 2-Mar-2023 | PC4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1145.17702662; Eh | |||
 | 9-Jan-2024 | /Rh2(OAc)4_system 13_cyclodiene_sol | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -233.427853728; Eh | |||
 | 9-Jan-2024 | /Rh2(OAc)4_system 1_Ph-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -685.112669755; Eh | |||
 | 9-Jan-2024 | /Rh2(OAc)4_system 1_Ph-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -685.110821505; Eh | |||
 | 9-Jan-2024 | /Rh2(OAc)4_system 2_Ph-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1708.78022182; Eh |