The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation

Table 5

CAS-CI and the NEVPT2 energies in kJ mol⁻¹ for the class of nanotubes , with odd and odd. All possible states for a CAS of four electrons in four orbitals have been calculated.

n∖p	State	1		3		5
		CAS-CI	NEVPT2	CAS-CI	NEVPT2	CAS-CI	NEVPT2
7		−122.9	−172.2	−4.5	−22.2	−0.2	−4.5
		−70.0	−111.0	−3.0	−14.7	−0.1	−3.0
		0.0	0.0	0.0	0.0	0.0	0.0
		108.7	−65.5	195.2	−2.0	199.2	2.2
		216.4	−37.9	200.0	−2.8	199.4	2.0
		255.1	−10.7	389.4	16.8	398.4	3.6
		422.9	2.0	399.9	−0.1	398.7	2.2
		308.3	40.3	518.4	43.4	590.0	90.3
9		−87.1	−124.5	−2.4	−27.7	−0.1	−10.4
		−50.5	−83.1	−1.6	−18.5	−0.1	−7.0
		0.0	0.0	0.0	0.0	0.0	0.0
		199.4	−45.6	191.1	−19.1	190.3	−15.3
		119.7	−36.0	188.5	−15.8	190.2	−15.0
		369.1	6.3	382.2	−30.2	380.7	−30.6
		260.6	38.7	375.3	3.6	380.5	−28.1
		283.5	92.3	465.9	54.6	526.4	45.0
11		−72.2	−100.6	−2.0	−44.7	−0.1	−30.7
		−42.1	−69.5	−1.3	−29.8	−0.1	−20.4
		0.0	0.0	0.0	0.0	0.0	0.0
		185.5	−55.5	181.0	−39.2	181.3	−41.7
		118.9	−19.5	178.7	−34.5	181.2	−41.3
		329.8	−4.4	361.9	−64.5	362.6	−76.7
		254.0	73.9	355.0	−5.9	362.4	−70.2
		243.6	94.8	409.1	38.4	466.1	−18.1