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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jun-2023 | /HFIP_FES/E_AuClIPrHFIP+propyne AuClIPrHFIP+propyne_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -2660.02643976; Eh | |||
 | 9-Jun-2023 | /HFIP_FES/C2_AuClIPr_HFIP AuClIPr_2HFIP_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -3332.69270309; Eh | |||
 | 9-Jun-2023 | /HFIP_FES/D_AuHFIPIPr+Cl AuHFIPIP+Cl_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -2543.48674823; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/03_NO2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1902.93554155; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/03_NO2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1902.93724355; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -2191.55049435; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/04_CN _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1678.56905684; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/05_MESITYL _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1268.22923842; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/01_NH2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -681.578783125; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/01_My2_DPA/01_precursors/n_3 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -768.539251213; Eh |
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Subject
- 1120 Homogeneous catalysis
- 1082 Density functional calculations
- 837 Water splitting
- 342 C-H activation
- 214 Reaction mechanisms
- 213 Palladium
- 188 Aromaticity
- 188 Metathesis
- 188 Olefin metathesis
- 188 Olefination
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