Database of equilibrium molecular structures

SNS reference geometries
In the following you will find:

CCse a set collecting semi-experimental equilibrium geometries calculated using vibrational and electronic corrections, the first at the CCSD(T) level, the latter with g at the B3LYP/aug-cc-pVTZ level.
B2se a set collecting semi-experimental equilibrium geometries calculated using vibrational and electronic corrections, the first at B2PLYP/cc-pVTZ level, the latter with g at the B3LYP/aug-cc-pVTZ level.
B3se a set collecting semi-experimental equilibrium geometries calculated using vibrational and electronic corrections, the first at B3LYP/SNSDref level, the latter with g at the B3LYP/aug-cc-pVTZ level.

B2th a set collecting ab-initio equilibrium geometries calculated at the B2PLYP/cc-pVTZ level of theory.
B3th a set collecting ab-initio equilibrium geometries calculated at the B3LYP/SNSDref level of theory.

Geometries and vibrational corrections by other authors are referenced with [g] and [c] , respectively, near the corresponding entries.
Partial semi-experimental equilibrium geometries are referenced with [p] near the corresponding entries.

For further details and citations see M. Piccardo et al., J. Phys. Chem. A (2015)ref, and E. Penocchio et al., J. Chem. Theory Comput. (2015)ref.
Contact person: Vincenzo Barone.
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