CalixareneXYZ

Database of functionalized calixarenes interacting with CO₂. All structures created using a MD confirmational search piped into DFT optimization at the PBE-D3(BJ)/def2-TZVP level of theory.

File naming convention:

• All XYZs are named numberLetter.xyz
• Numbers correspond to those found in the functional group list given below
• Letters correspond to the first letter of functionalization site names given in the graphic below

Publication information:

https://doi.org/10.1021/acs.jpca.9b08670