Database and Downloads

Database of equilibrium molecular structures

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/AVTZ 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/AVTZ level.
  • B3th a set collecting ab-initio equilibrium geometries calculated at the B3LYP/SNSDref level of theory.


Matteo Piccardo, Vincenzo Barone, Local implementation of Chem3d.js maintained by Daniele Licari

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SNS Basis Sets

These basis sets are provided in the 'Gaussian basis set'

The double-ζ SNSD basis set has been constructed from the polarized double-ζ N07D basis set by consistently including diffuse s functions on all atoms, and one set of diffuse polarized functions (d on heavy atoms and p on hydrogens).


This basis set allows cost-effective prediction of a broad range of spectroscopic properties, including electron-spin resonance (ESR), vibrational (IR, Raman, VCD) and electronic (absorption, emission, ECD) spectra.

SNSD SNST


N07 Basis Sets

(V. Barone, P. Cimino, E. Stendardo, Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals, Journal of Chemical Theory and Computation, 4, 751-764 (2008))

N07D for B3LYP N07T for B3LYP N07Tdiff for B3LYP


(V. Barone, P. Cimino, Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model, Chemical Physics Letters, 454, 139-143 (2008))

N07D PBE0

Nitroxides

NOTE: For the AMBER force field parameters for nitroxides, 1-4 intramolecular non-bonded interactions were scaled according to AMBER default values (0.5 for LJ and 0.833 for charge intereactions)

White Papers

Vibronic spectra in Gaussian 09 Rev. A02

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