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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Jul-2022 | /Bach_iPr_system Bach_iPr_TT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GENECP | -4320.07636395; Eh | |||
![]() | 20-Jul-2022 | /triplet_state Bach_iPr_TT_TS1_triplet | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -4320.0249288; Eh | |||
![]() | 20-Jul-2022 | /Rh2(s-TCPTTL)4 rh2stcpttl4_aabb | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -11163.2331822; Eh | |||
![]() | 20-Jul-2022 | /Bach_iPr_system Bach_iPr_TT_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4320.07666870; Eh | |||
![]() | 20-Jul-2022 | /fDavies_Ph fDavies_Ph_CT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8788407; Eh | |||
![]() | 20-Jul-2022 | /fDavies_Ph fDavies_Ph_TT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GENECP | -14577.8843920; Eh | |||
![]() | 20-Jul-2022 | /Bach_eth_system Bach_eth_CT_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4280.75404494; Eh | |||
![]() | 20-Jul-2022 | /Davies_Ph Davies_Ph_CA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4547.70312870; Eh | |||
![]() | 20-Jul-2022 | /Bach_iPr_system Bach_iPr_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1760.04747621; Eh | |||
![]() | 20-Jul-2022 | /Davies_Me Davies_Me_trans_TS2 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GEN | -4355.98072568; Eh |
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- 159 Copper
- 83 C-H activation
- 83 Carbenes
- 79 Lactones
- 14 CO2 hydrogenation
- 14 CO2 reduction
- 14 CO2RR
- 14 HER
- 14 hydrogen evolution
- 14 Ionic liquids
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