The PCS24 Database

Download all PCS2 XYZ geometries.

Download all SE XYZ geometries.

Download all HPCS2 XYZ geometries.


The PCS24 Database compiles a comprehensive collection of geometries at both the PCS2 level of theory and Semi-Experimentals (SE). For each structure, the XYZ files are readily available for download, accompanied by vibrational corrections when applicable. Additionally, references to scientific publications pertaining to the data are provided.

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NOTE: Please, when using this tool in scientific publications cite the following papers:

- Di Grande, S., Lazzari, F., Barone, V. (2024). Accurate Geometries of Large Molecules at DFT Cost by Semiexperimental and Coupled Cluster Templating Fragments. Journal of Chemical Theory and Computation, 20(20), 9243-9258.

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SMILES

SMILES contains:

Name

Molecule Name Contains:

Rotational Constants (A, B, C) in MHz

A (min): A (max):
B (min): B (max):
C (min): C (max):

Vibrational Corrections (B3/SVP) in MHz

DVibA (min): DVibA (max):
DVibB (min): DVibB (max):
DVibC (min): DVibC (max):

Charge and Multiplicity

Charge (min): Charge (max):
Multiplicity (min): Multiplicity (max):

Atom Counts

Number of heavy atoms (min): Number of heavy atoms (max):
Number of hydrogens (min): Number of hydrogens (max):
Number of boron atoms (min): Number of boron atoms (max):
Number of carbons (min): Number of carbons (max):
Number of nitrogens (min): Number of nitrogens (max):
Number of oxygens (min): Number of oxygens (max):
Number of phosphorus atoms (min): Number of phosphorus atoms (max):
Number of sulfur atoms (min): Number of sulfur atoms (max):
Number of halogens (min): Number of halogens (max):

Ring Structures

Number of rings (min): Number of rings (max):
Number of 5 membered rings (min): Number of 5 membered rings (max):
Number of 6 membered rings (min): Number of 6 membered rings (max):
Number of 7 membered rings (min): Number of 7 membered rings (max):

Logical Operator on Search Conditions

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List of available structures