Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | AuPMe3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevA.02 | RM06 | 6-31G* SDD GENECP | -596.603072418; Eh | ||
![]() | 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 | ||
![]() | 24-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1179.30573929; Eh | ||
![]() | 24-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1179.30322281; Eh | ||
![]() | 24-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RBP86 | 6-31G* SDD GENECP | -1179.30316221; Eh | ||
![]() | 24-In-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* LANL2DZ GENECP | -613.609319868; Eh | ||
![]() | 24-In-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* LANL2DZ GENECP | -613.619052439; Eh | ||
![]() | 30-In-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* LANL2DZ GENECP | -343.460852054; Eh | ||
![]() | 30-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -908.382142047; Eh | ||
![]() | 26-TS1-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1139.21816081; Eh | ||
![]() | 26-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1139.24482632; Eh | ||
![]() | 26-Int5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1139.26531603; Eh | ||
![]() | S27-TS1-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1254.38829242; Eh | ||
![]() | S27-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1254.40405230; Eh | ||
![]() | S27-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1254.41262414; Eh | ||
![]() | S27-TS1-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1254.38026719; Eh | ||
![]() | S27-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1254.39282795; Eh | ||
![]() | 9aa-TS1b-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.25172581; Eh | ||
![]() | 9aa-Int1b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.27204468; Eh | ||
![]() | 9aa-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.27825180; Eh | ||
![]() | 9aa-TS1c-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.25159275; Eh | ||
![]() | 9aa-Int1c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.27345491; Eh | ||
![]() | 9aa-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.27609729; Eh |
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