Reactant R LUMO HOMO LUMO1-HOMO2 LUMO2-HOMO1
2a’ H 0.07888 -0.03095 / /
1a’ Ph -0.04827 -0.23293 -0.01732 0.31181
1b’ p-CH3C6H4 -0.04422 -0.22678 -0.01327 0.30566
1c’ m-CH3C6H4 -0.04469 -0.23028 -0.01374 0.30916
1d’ o-CH3C6H4 -0.04658 -0.22958 -0.01563 0.30846
1e’ PhEt -0.04314 -0.22572 -0.01219 0.30460
1f’ p-OCH3C6H4 -0.04520 -0.22807 -0.01425 0.30695
1g’ p-FC6H4 -0.04904 -0.23363 -0.01809 0.31251
1h’ m-FC6H4 -0.05706 -0.24011 -0.02611 0.31899
1i’ o-FC6H4 -0.05488 -0.23648 -0.02393 0.31536
1j’ p-ClC6H4 -0.05932 -0.23764 -0.02837 0.31652
1k’ m-ClC6H4 -0.06043 -0.24262 -0.02948 0.32150
1l’ o-ClC6H4 -0.05903 -0.23913 -0.02808 0.31801
1m’ p-BrC6H4 -0.05962 -0.23642 -0.02867 0.31530
1n’ Thiophene -0.04608 -0.23110 -0.01513 0.30998
1o’ n-Pr -0.03354 -0.24335 -0.00259 0.32223