TABLE 1

Quantum chemical properties in vacuum

Properties/LigandE(RHF) HatreeDipole Moment DebyeE (Thermal) Heat Capacity Entropy Zero-Point Energy Correction Hatree
kcal/molcal/mol·Kcal/mol·K
cis,cis−386.971131.815161.1135.23991.0830.247
trans,trans−386.971152.169160.9935.55691.5920.247
cis,trans−386.968321.891161.1835.37490.9880.247