# Raw energies used in the reactivity benchmark study for the formation of methyl cyanide and isocyanide. Energies in Hartree. AVZ stands for AUG-CC-PVTZ. The def2-PVTZD basis set was used for all DFT-D calculations.
Method,R_CH3CN,TS_CH3CN,R_CH3NC,TS_CH3NC
BHLYP-D4,-361.8413528,-361.8400259,-361.8427062,-361.8360038
M062X-D3,-361.8793277,-361.8785901,-361.8812148,-361.8762334
MPWB1K-D3BJ,-361.8412507,-361.8398908,-361.8427782,-361.8378548
M08HX-D3,-361.9037365,-361.9025163,-361.9055451,-361.9008199
M05X-D3,-361.9776752,-361.9762478,-361.9787088,-361.9492907
PW6B95-D4,-362.4495316,-362.4482559,-362.451205,-362.4337936
RSCAN-D3BJ,-361.9809854,-361.9796948,-361.9819176,-361.9804824
wB97M-D3BJ,-362.1185224,-362.1172282,-362.1196647,-362.1158509
wB97M-V,-361.8938851,-361.892587,-361.8949728,-361.8910132
wB97X-D4,-362.1299684,-362.1286545,-362.131049,-362.1257153
CASPT2/AVZ*,-361.1887115,-361.1873915,-361.1906814,-361.1891361
NEVPT2/AVZ**,-361.3063032,-361.3049168,-361.3070447,-361.3060113
CASPT2/AVZ**,-361.3252668,-361.323988,-361.3264638,-361.3253827
# * MR-SCF calculated with OpenMolcas
# ** MR-SCF calculated with MOLPRO