IP and EA
The calculations are performed in Gaussian16. The single-point energies are computed at IP-tuned LC-wHPBE/Def2SVP on geometries optimized at IP-tuned LC-wHPBE/Def2SVP. Calculator from OCELOT API is used to perform the post processing
The calculations are performed in Gaussian16. The single-point energies are computed at IP-tuned LC-wHPBE/Def2SVP on geometries optimized at IP-tuned LC-wHPBE/Def2SVP. Calculator from OCELOT API is used to perform the post processing