Table. Relative total and free energies for Molecular balances A-D.

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Table. Relative total and free energies for Molecular balances A-D.
System	π-facially H-bonded		No π-facial bonding				ΔΔG₂₉₈^a (expt)
System	3D model	DOI^b	ΔΔE^a	ΔΔG₂₉₈^a (calc)	3D model	DOI^b	ΔΔG₂₉₈^a (expt)
A	Repository (NCI,NCI-high-res)^c NBO-67, NBO-65 NBO-64, NBO-63 MEP (0.02575),^c MEP (0.018)^c	24828 24850^d 24892^e	9.3\|8.9\|8.5^a	9.2\|9.0\|8.2,^a 10.6^e	Repository NCI,NCI-high-res^c	20524 24890^d 24896^e	0.2
A.2MeOH	Repository	24927	14.9\|\|	13.7\|\|	Repository	24926	0.2
A.3MeOH	Repository NCI-high-res^c	24887	2.3\|\|	-2.7\|\|	Repository NCI-high-res^c	24903	0.2
A.CHCl₃H	Repository	24920	13.5\|\|	14.3\|\|	Repository	24922	6.6
A.2CHCl₃H	Repository	24925	16.6\|\|	19.7\|\|	Repository	24923	6.6
B	Repository	20510 24871^d	15.2\|11.8\|14.2	14.2\|11.2\|13.2 14.8^e	Repository	20509 24862^d	4.6
B.3MeOH	Repository	24915	6.9\|\|	0.2\|\|	Repository	24916	4.6
C	Repository	20504 24865^d	7.9\|10.1\|7.3	7.4\|9.8\|6.5 9.1^e	Repository	20507 24868^d	0.8
C.3MeOH	Repository	24918	7.4\|\|	7.2\|\|	Repository	24917	0.8
D	Repository	20503 24852^d	14.1\|13.2\|13.3	12.4\|11.8\|11.5 12.8^e	Repository	20515 24853^d	3.8
D.3MeOH	Repository NCI,NCI-high-res^c	24913 24929^e	13.3\|\|	11.4\|\|, 11.6^e	Repository NCI,NCI-high-res^c	24914 24921^e	3.8
A'	Repository (NCI,NCI-high-res)^c	20535 24858^d	6.0\|5.5\|5.3	5.9\|7.1\|5.1	Repository (NCI,NCI-high-res)^c	20536 24889^d	-3.8
A''	Repository	24866	2.5\|\|	3.6\|\|	Repository	24867	< -10
B'	Repository	20547 24876^d	10.4\|7.0\|9.6	9.9\|7.0\|9.1	Repository	20550 24861^d	-1.5
C'	Repository	20548 24877^d	5.4\|7.4\|4.9	4.8\|7.3\|4.1	Repository	20549 24895^d	-5.5
D'	Repository	24830 tsk^d	9.9\|9.0\|9.0	8.5\|8.0\|7.9	Repository	20528 tsm^d	-2.9
^aB3LYP+D3/TZVP/SCRF=methanol \| B3LYP/TZVP/SCRF=methanol \| B3LYP+D3/QZVP/SCRF=methanol, kJ mol^-1. ^bPersistent identifier (digital-object-identifier) with repository prefix 10.14469/ch/, as http://doi.org/10.14469/ch/ ^cHigh-resolution iso-surfaces are best viewed using the Java-based viewer. If JSmol is used, it may take much longer to render the surface. ^dB3LYP+D3/QZVP/SCRF=methanol ^eB2PLYPD3/TZVP/SCRF=methanol.