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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Nov-2020 | bs1Co-O-OH2_TS1B2-5_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3985.70594238; Eh | |||
 | 20-Nov-2020 | bs1Co-O-OH2_TS2-5_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -4062.15306424; Eh | |||
 | 20-Nov-2020 | Fe-O-OH2_TS1B2-5_5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3964.50559556; Eh | |||
 | 20-Nov-2020 | Co-O-OH2_TS1B2-5_2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3986.09758094; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2-OH2_TS2-5_5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -4040.56912036; Eh | |||
 | 20-Nov-2020 | Fe-O-OH2_TS1B1-5_5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3964.50559768; Eh | |||
 | 20-Nov-2020 | Co-O-OH2_TS2-5_2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -4062.54338266; Eh | |||
 | 20-Nov-2020 | Co-O-OH2_TS1B-5_2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3986.09675476; Eh | |||
 | 20-Nov-2020 | bs1Co4-SK-O-OH2+H2O_TS2-10_11 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7238.99736427; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2_TS1B1-5_5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3964.11737706; Eh |
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