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Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | 24-TS1_2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1179.28834677; Eh | ||
![]() | 24-TS3_2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1179.29900272; Eh | ||
![]() | 24-TS1_3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1179.28460928; Eh | ||
![]() | 26-TS1-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1139.21816081; Eh | ||
![]() | S27-TS1-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1254.38026719; Eh | ||
![]() | 9a-TS6-7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1448.58026045; Eh | ||
![]() | 9a-TS6-7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1448.56561761; Eh | ||
![]() | 9b-TS6-7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1448.57198018; Eh | ||
![]() | 32-TS3a-2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1560.78909454; Eh | ||
![]() | 32-TS1-2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1560.78435382; Eh | ||
![]() | 32-TS1-3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1560.78135974; Eh | ||
![]() | 32-TS1-3b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1560.78034047; Eh | ||
![]() | 32-TS3b-2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1560.79723704; Eh | ||
![]() | 32-TS1-2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1560.78286990; Eh |
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