. 2014 Jan 7;12(1):176–192. doi: 10.3390/md12010176

Table 4.

Summary of the statistical analyses performed.

Structure	¹³C B3LYP			¹H B3LYP			¹³C mPW1PW91			¹H mPW1PW91
Structure	CMAD	R²	DP4	CMAD	R²	DP4	CMAD	R²	DP4	CMAD	R²	DP4
CHCl₃ as Solvent
1_gas (A)	1.89	0.9969	-	0.25	0.9465	-	1.81	0.9969	-	0.24	0.9499	-
2_gas (B)	3.29	0.9907	-	0.38	0.8677	-	3.18	0.9917	-	0.35	0.8904	-
*A vs.* B**	-	-	100	-	-	100	-	-	100	-	-	100
1_CHCl3 (C)	1.80	0.9972	-	0.22	0.9598	-	1.67	0.9973	-	0.21	0.9623	-
2_CHCl3 (D)	3.21	0.9909	-	0.28	0.9222	-	3.10	0.9916	-	0.26	0.9346	-
*C vs.* D**	-	-	100	-	-	100	-	-	100	-	-	100
1_CH3OH (E)	1.89	0.9972	-	0.22	0.9539	-	1.78	0.9971	-	0.23	0.9565	-
2_CH3OH (F)	3.31	0.9903	-	0.34	0.9170	-	3.09	0.9908	-	0.27	0.9300	-
*E vs.* F**	-	-	100	-	-	100	-	-	100	-	-	100
CS I (G)	2.08	0.9958		0.31	0.9268		1.95	0.9961	-	0.27	0.9365	-
*G vs.* B**	-	-	100	-	-	100	-	-	100	-	-	100
CS II (H)	2.35	0.9914	-	0.32	0.9229	-	2.22	0.9923	-	0.31	0.9365	-
*H vs.* B**	-	-	100	-	-	100	-	-	100	-	-	100
CH₃OH as solvent
1_gas (I)	1.84	0.9970	-	0.24	0.9415	-	1.78	0.997	-	0.24	0.9445	-
2_gas (J)	3.32	0.9904	-	0.34	0.8893	-	3.22	0.9914	-	0.30	0.9099	-
*I vs.* J**	-	-	100	-	-	100	-	-	100	-	-	100
1_CH3OH (K)	1.94	0.9969	-	0.21	0.9596		1.88	0.997	-	0.21	0.9589	-
2_CH3OH (L)	3.51	0.9899	-	0.29	0.9163	-	3.28	0.9909	-	0.21	0.9513	-
*K vs.* L**	-	-	100	-	-	100	-	-	100	-	-	100
1_CHCl3 (M)	1.93	0.9971	-	0.23	0.9639	-	1.81	0.9973	-	0.22	0.9626	-
2_CHCl3 (N)	3.43	0.9903	-	0.25	0.9039	-	3.32	0.9917	-	0.23	0.9389	-
*M vs.* N**	-	-	100	-	-	100	-	-	100	-	-	100
CS I (O)	1.75	0.9971	-	0.30	0.9299	-	1.68	0.9973	-	0.27	0.9396	-
*O vs.* J**	-	-	100	-	-	100	-	-	100	-	-	100
CS II (P)	2.58	0.9913	-	0.30	0.9201	-	2.46	0.9921	-	0.27	0.9329	-
*P vs.* J**	-	-	100	-	-	100	-	-	100	-	-	100

1_gas: δ_scaled computed for 1 in the gas phase and scaled vs. experimental data obtained in CDCl₃ solution; 2_gas: δ_scaled computed for 2 in the gas phase and scaled vs. experimental data obtained in CDCl₃ solution; 1_CHCl3: δ_scaled computed for 1 using a CHCl₃ solvation model and scaled vs. experimental data obtained in CDCl₃ solution; 2_CHCl3: δ_scaled computed for 2 using a CHCl₃ solvation model and scaled vs. experimental data obtained in CDCl₃ solution; 1_CH3OH: δ_scaled computed for 1 using a CH₃OH solvation model and scaled vs. experimental data obtained in CDCl₃ solution; 2_CH3OH: δ_scaled computed for 2 using a CH₃OH solvation model and scaled vs. experimental data obtained in CDCl₃ solution; CS I: δ_scaled computed for conformers obtained in conformational search I (CSI) in the gas phase and scaled vs. experimental data obtained in CDCl₃ solution; CS II: δ_scaled computed for conformers obtained in conformational search II (CSI) in the gas phase and scaled vs. experimental data obtained in CDCl₃ solution; 1_gas: δ_scaled computed for 1 in the gas phase and scaled vs. experimental data obtained in CD₃OD solution; 2_gas: δ_scaled computed for 2 in the gas phase and scaled vs. experimental data obtained in CD₃OD solution; 1_CH3OH: δ_scaled computed for 1 using a CH₃OH solvation model and scaled vs. experimental data obtained in CD₃OD solution; 2_CH3OH: δ_scaled computed for 2 using a CH₃OH solvation model and scaled vs. experimental data obtained in CD₃OD solution; 1_CHCl3: δ_scaled computed for 1 using a CHCl₃ solvation model and scaled vs. experimental data obtained in CD₃OD solution; 2_CHCl3: δ_scaled computed for 2 using a CHCl₃ solvation model and scaled vs. experimental data obtained in CD₃OD solution; CS I: δ_scaled computed for conformers obtained in conformational search I (CSI) in the gas phase and scaled vs. experimental data obtained in CDCl₃ solution; CS II: δ_scaled computed for conformers obtained in conformational search II (CSI) in the gas phase and scaled vs. experimental data obtained in CDCl₃ solution.