. 2017 Aug 18;72(1):64–72. doi: 10.1007/s11418-017-1109-2

Table 2.

DFT calculated ¹³C NMR data of 2

Nos.	Expt.	Calc.		Nos.	Expt.	Calc.
Nos.	Expt.	2a	2b	Nos.	Expt.	2a	2b
8	44.2	49.9	50.5	16	33.43	31.5	30.9
12	33.37	31.0	28.9	17	51.0	49.4	41.0
13	44.4	46.3	43.3	18	19.3	20.5	24.0
14	80.4	78.4	74.9	30	22.6	16.5	15.3
15	63.9	61.7	56.4
MAD^a						2.37	5.27
RMSD^a						2.71	5.88

MAD mean average difference, RMSD root-mean-square difference

^aSmaller is better