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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 19-May-2020 | 6MCC-O-2_(with_TBD-H(+)_and_AcIm) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.01684527; Eh | |||
![]() | 19-May-2020 | 6MCC-Int1_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.14615689; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_cat C1_Al | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.30521672; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_cat Int3C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.31144320; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_cat Int4C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.32245540; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_no_cat Int1A | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.23156897; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_no_cat B1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.943278985; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_no_cat Int3B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.25144064; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_no_cat Int2B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.20773723; Eh | |||
![]() | 11-Feb-2022 | /Pathway_c5c4_no_cat Int4B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.26142345; Eh |
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Subject
- 74 Homogeneous catalysis
- 63 DFT
- 45 Carbon dioxide fixation
- 45 Carbonate
- 38 Organocatalysis
- 34 DavePhos
- 34 Silver
- 32 Ketocarbonates
- 30 Heterocycles
- 25 CO2
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- 97 Gaussian
Method
- 53 RwB97XD
- 34 RPBE1PBE
- 10 RB2PLYP-FC