Table V.

Energy levels (eV) and spatial distributions of HOMO-1, HOMO and LUMO for the B-form double-strands having the base sequence 5’-CAG-3’. It is noted that the results for A-form double-strand are listed for RNA-RNA, because A-form is more stable than B-form for only RNA-RNA.

	HOMO-1		HOMO		LUMO		H-L gap
	Level	Distribution	Level	Distribution	Level	Distribution
PNA-RNA	−3.79	G6	−3.76	G3	−3.31	Na of G6	0.45
LNA-LNA	−3.63	G6	−3.59	G3	−2.95	Na of G3	0.64
RNA-DNA	−3.57	G6	−3.48	G3	−3.28	Na of G6	0.20
LNA-DNA	−3.75	G6	−3.66	G3	−3.12	Na of G6	0.54
PNA-DNA	−3.68	G3	−3.67	G6	−2.86	Na of G6	0.81
LNA-RNA	−3.91	G3	−3.75	G6	−3.21	Na of G6	0.54
PNA-LNA	−4.36	G6	−3.88	G3	−3.19	Na of G6	0.69
PNA-PNA	−3.97	G6	−3.77	Backbone of G3	−3.35	Backbone of C4	0.42
DNA-DNA	−3.42	G3	−3.41	G6	−3.11	Na of G6	0.30
RNA-RNA	−4.02	G3 and G6	−3.75	G3 and G6	−3.11	Na of G3	0.44

Assignment of bases:

• PNA-RNA
  • Nter – C1 – A2 – G3 – Cter
    3’ – G6 – U5 – C4 – 5’
• LNA-LNA, LNA-DNA, DNA-DNA, RNA-DNA
  • 5’ – C1 – A2 – G3 – 3’
    3’ – G6 – T5 – C4 – 5’
• PNA-DNA, PNA-LNA
  • Nter – C1 – A2 – G3 – Cter
    3’ – G6 – T5 – C4 – 5’
• LNA-RNA, RNA-RNA
  • 5’ – C1 – A2 – G3 – 3’
    3’ – G6 – U5 – C4 – 5’
• PNA-PNA
  • Nter – C1 – A2 – G3 – Cter
    Cter – G6 – T5 – C4 – Nter