All Folmsbee Results

The Folmsbee conformers benchmark (GitHub) is a high-accuracy molecular benchmark that evaluates the accuracy of predicting and ranking conformer relative energies. The benchmark contains 708 subsets of 10 conformers each, 632 of which have energies computed at the DLPNO-CCSD(T) level of theory. DLPNO-CCSD(T) calculations were not finished for 76 subsets, so every level of theory will show at least 76 incomplete subsets. Mean absolute error (MAE) and root mean square error (RMSE) are shown in kcal/mol. See all Folmsbee results.

Name					Incomplete Subsets	Benchmarked By
ωB97X-D/def2-TZVP	0.24	0.30	0.83	0.85	80	link
B3LYP/def2-TZVP	0.25	0.31	0.83	0.84	76	link
B97-3c	0.30	0.37	0.80	0.82	77	link
MACE-ANI-CC	0.32	0.40	0.77	0.79	95	Ari 2025-01-15
AIMNet2 (ωB97M-D3, new)	0.54	0.66	0.64	0.65	76	Ari 2024-12-20
GFN2-xTB	0.72	0.88	0.57	0.59	76	link
MACE-MP-0b2(Large)-D3BJ	0.81	1.01	0.49	0.47	115	Ari 2025-01-15
OMat24 eqV2-L	1.18	1.44	0.47	0.49	115	Ari 2024-12-20
MACE-MP-0b2(Large)	1.08	1.33	0.46	0.37	115	Ari 2025-01-15
Orb-d3-v2	0.94	1.17	0.43	0.42	115	Ari 2024-12-20
Orb-v2	1.17	1.45	0.42	0.36	115	Ari 2024-12-20
SO3LR	0.55	0.67	0.38	0.35	82	Ari 2025-01-16