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Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | /Pathway_c5c4_cat TS1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.24961430; Eh | ||
![]() | /Pathway_c5c4_cat TS2C_LS | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.21919759; Eh | ||
![]() | /Pathway_c5c4_cat TS2C-SL | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.22175989; Eh | ||
![]() | /Pathway_c5c4_cat TS4C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.27551501; Eh | ||
![]() | /Pathway_c5c4_no_cat TS1A | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.22114628; Eh | ||
![]() | /Pathway_c5c4_no_cat TS4B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.24612549; Eh | ||
![]() | /Pathway_c4c5_cat TS1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.24961430; Eh | ||
![]() | /Pathway_c4c5_cat TS2_SL | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.26321677; Eh | ||
![]() | /Pathway_c4c5_cat TS2_LS | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.26237686; Eh | ||
![]() | /Pathway_c4c5_cat TS3 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.25401291; Eh | ||
![]() | /Pathway_c4c5_cat TS4 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.26778308; Eh | ||
![]() | /Pathway_c4c5_cat TS5_SL | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.27035124; Eh | ||
![]() | /Pathway_c4c5_cat TS5_LS | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.27971742; Eh | ||
![]() | /Pathway_c4c5_cat TS6 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -4796.27230017; Eh | ||
![]() | /Pathway_c4c5_nocat TS1A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.22114628; Eh | ||
![]() | /Pathway_c4c5_nocat TS2A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.23165807; Eh | ||
![]() | /Pathway_c4c5_nocat TS3A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.21160870; Eh | ||
![]() | /Pathway_c4c5_nocat TS4A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.23692163; Eh | ||
![]() | /Pathway_c4c5_nocat TS5A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.25003482; Eh | ||
![]() | /Pathway_c4c5_nocat TS6A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -3226.22126574; Eh |
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