Total energy of reactants, products, and intermediates at GGA/RPBE level.

Species	E h/Ha	Species	E h/Ha	Species	E h/Ha
1	−610.9237	17 + 2	−342.4766	32	−534.5052
4	−610.9403	18 + 2	−229.1130	33	−534.5095
5 + 3	−610.9673	19 + 20	−610.9322	34	−534.4979
6	−610.9348	20	−227.9119	35	−458.0391
7	−610.9527	21 + 2	−227.9053	36	−534.5096
8 + 2	−267.2430	22 + 2	−610.9447	37	−534.5076
8 + 9	−610.9337	23	−534.4685	38	−534.5012
9	−457.0486	23 + 52	−610.9214	39	−534.4906
10	−343.6832	24	−534.4679	40	−458.0268
10 + 2	−457.0419	24 + 52	−610.9200	41	−534.5016
11 + 2	−381.8176	25	−534.4690	42 + 3	−534.5331
11 + 12	−610.9477	25 + 52	−610.9194	43 + 3	−534.5368
12	−342.4771	26	−534.4701	44 + 3	−534.5320
13	−229.0971	26 + 52	−610.9262	45 + 3	−458.0714
14	−267.2410	27	−534.4872	46 + 3	−534.5364
14 + 10	−610.9300	28	−534.4889	47 + 2	−534.5008
15 + 2	−343.6797	29	−534.4928	48 + 2	−534.4977
16	−381.8226	30	−458.0264	49 + 2	−534.4873
16 + 13	−610.9213	30 + 52	−534.4772	50 + 2	−458.0245
17	−229.1167	31	−534.4922	51 + 2	−534.5014