Table 2.

Gibbs free energy for the molecules studies in this work by classical and quantum computational methods.

Molecule	Solvent	HF	CASCI	VQE
4	With solvent	$-1221.2446$	$-1221.2447$	$-1221.240,-1221.243,-1221.227,-1221.242$
	w/o solvent	$-1221.1821$	$-1221.1821$	$-1221.177,-1221.180,-1221.18,-1221.186$
5	With solvent	$-343.3933$	$-343.4038$	$-343.395,-343.426,-343.403,-343.407$
	w/o solvent	$-343.3805$	$-343.3912$	$-343.390,-343.390,-343.391,-343.390$
6	With solvent	$-801.8703$	$-801.8732$	$-801.866,-801.878,-801.859,-801.866$
	w/o solvent	$-801.8576$	$-801.8607$	$-801.856,-801.839,-801.857,-801.852$
TS	With solvent	$-1221.2238$	$-1221.2259$	$-1221.224,-1221.232,-1221.223,-1221.230$
	w/o solvent	$-1221.178$	$-1221.180$	$-1221.181,-1221.187,-1221.179,-1221.207$
$H_{2}O$	With solvent	$-76.0465$	$-76.0466$	$-76.043,-76.059,-76.036,-76.041$
	w/o solvent	$-76.0385$	$-76.0386$	$-76.029,-76.035,-76.059,-76.053$

HF and CASCI are calculated on classical computers, while VQE energies are obtained on a superconducting quantum computer. Both CASCI and VQE calculations are based on a (2e, 2o) active space. For the VQE energy, energy data from 4 independent experiments are reported.