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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Oct-2022 | /M06_calculations iPr2NEt | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D) | -370.729363961; Eh | ||||
18-Oct-2022 | /M06_calculations TS1 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -3026.69158134; Eh | ||||
18-Oct-2022 | /M06_calculations A_ | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | GENECP | -2579.47798233; Eh | ||||
18-Oct-2022 | /M06_calculations Pd(PPh3)2 | Xu, Jihong | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RM06 | GENECP | - | ||||
18-Oct-2022 | /M06_calculations IM9 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | GENECP | -2361.74245049; Eh | ||||
18-Oct-2022 | /M06_calculations TS2base-2 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2361.74354213; Eh | ||||
18-Oct-2022 | /M06_calculations IM11 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | GENECP | -2438.33169940; Eh | ||||
18-Oct-2022 | /M06_calculations IM10 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | GENECP | -2438.31645834; Eh | ||||
18-Oct-2022 | /M06_calculations TS12 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2438.29846823; Eh | ||||
18-Oct-2022 | /M06_calculations TS9a | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2721.92632809; Eh |
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