Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | 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 | ||
![]() | 9aa-TS1a-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.25358617; Eh | ||
![]() | 9aa-Int1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.27304488; Eh | ||
![]() | 9aa-Int5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.29165613; 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 | ||
![]() | 9a-Int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1448.58561868; Eh | ||
![]() | 9a-Int6 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1448.58726727; Eh | ||
![]() | 9a-Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1448.59199111; Eh | ||
![]() | 9ab-TS1b-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.24870522; Eh | ||
![]() | 9ab-In1b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.26611105; Eh | ||
![]() | 9ab-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.26822499; Eh | ||
![]() | 9ab-TS1c-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.25648322; Eh | ||
![]() | 9ab-Int1c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.26731024; Eh | ||
![]() | 9ab-TS2-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31G* SDD GENECP | -1564.28489795; Eh |
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