Table 1. Number of Conformers for Each Catalyst Studied with All the Different Conformational Software.

complex	Balloon	RDKit	wSterimol	CREST	DFT
cat_OH_ph	47	20	25	164	21
cat_OH_tBu	97	54	29	495	22
cat_OH_anthra	57	30	24	156	21
cat_OH_CF3	57	31	48	246	17
cat_OH_py	58	24	45	144	16
cat_OH_CN	63	43	37	185	17
cat_thio_ph	82	89	272	336	17
cat_thio_tBu	77	114	250	500	19
cat_thio_anthra	61	105	136	430	17
cat_thio_CF3	54	101	218	280	16
cat_thio_py	62	84	334	131	17
cat_thio_CN	40	92	162	432	17
cat_squa_ph	66	121	219	105	15
cat_squa_tBu	38	157	194	258	18
cat_squa_anthra	26	110	95	209	17
cat_squa_CF3	59	163	189	171	15
cat_squa_py	48	28	192	264	18
cat_squa_CN	78	143	477	253	19