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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jul-2020 | TS6t | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10894.1303108; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes pcl3fecl3-bai_new2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+g*; sdd | -3226.81289534; Eh | |||
 | 3-Oct-2019 | gas_set_Br | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G(D,P) GEN | -2571.36455806; Eh | |||
 | 7-Jul-2020 | HTS1c | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -9867.36990472; Eh | |||
 | 7-Jul-2020 | HTS1a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -9867.36746667; Eh | |||
 | 7-Jul-2020 | TS1b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8049672; Eh | |||
 | 7-Jul-2020 | TS1a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.7996119; Eh | |||
 | 7-Jul-2020 | TS1c | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8133457; Eh | |||
 | 7-Jul-2020 | I1t_b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8200935; Eh | |||
 | 7-Jul-2020 | I1t_a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8107260; Eh |
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