Browsing by Subject Heterocycles
Showing results 21 to 40 of 83
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | /Pathway_c4c5_cat Int1_k2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.28781513; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int1_k2_OH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.27963527; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int1_Lig | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.27949454; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int2_k2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.29664253; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int2_k2_OH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.28549776; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int3 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.27945877; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int4_k2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.30450578; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int4_k2_OH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.29107422; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int4_Lig | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.28079665; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int5_k1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.29893899; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.24961430; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS2_LS | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.26237686; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS2_SL | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.26321677; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS3 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.25401291; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS4 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.26778308; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS5_LS | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.27971742; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS5_SL | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.27035124; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS6 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.27230017; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_nocat B1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.943278985; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_nocat Br | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2574.30674557; Eh |