Table 5. SCAN ΔG_r^′° (kcal/mol) for Different Reactions in the TCA/Glycolysis Cycle with Corresponding EC Numbers^a9.

EC-numbers	CCM	expt.	DFT 298.15 K	DFT 310 K	DFT 320 K	deviation
Glycolysis
5.3.1.9	0.60	0.80	–0.82	–0.71	–0.62	–1.62
3.1.3.11	–2.72	–4.57	–1.28	–1.39	–1.49	3.29
2.7.1.11	–3.59	–2.31	–4.32	–4.42	–4.51	–2.01
4.1.2.13	4.73	3.52	–1.82	–2.49	–3.06	–5.34
5.3.1.1	–1.31	–1.88	–4.69	–4.75	–4.80	–2.81
1.2.1.12	1.86	3.21	–2.24	–1.67	–1.18	–5.45
2.7.2.3	4.42	4.80	–1.68	–1.75	–1.81	–6.48
5.4.2.12	–1.00		–6.77	–6.79	–6.80
4.2.1.11	–0.98	–0.74	1.22	0.70	0.26	1.96
2.7.1.40	6.62	6.02	7.88	7.67	7.49	1.86
1.2.1.-	–9.98b		5.43	5.94	6.37
TCA Cycle
2.3.3.1	–8.27		–7.70	–7.55	–7.42
4.2.1.3	1.98	1.88	2.13	1.60	1.15	0.25
4.2.1.3	–0.12		–3.44	–2.96	–2.55
1.1.1.41	1.29		–5.66	–6.02	–6.32
1.2.1.M9	–6.5		–0.50	–0.26	0.90
6.2.1.5	0.43	1.25	–0.36	–0.85	–1.26	–1.61
1.3.5.1	–5.41		–4.89	–5.12	–5.32
4.2.1.2	–0.84	–0.85	–1.45	–0.96	–0.55	–0.60
1.1.1.37	7.24	7.63	9.21	9.13	9.07	1.58

^aEmpirical values calculated with eQuilibrator⁶³ using the component-contribution method (CCM)¹⁵ are given, when not available the group-contribution method¹⁸ values are provided as a footnote b. Experimental values are provided as reference when available. Deviations are calculated using DFT at 298 K and corresponding experimental value.⁹

^bGCM value.