MOF details:
Name = MOF name (refer to SI)
Family = MOF structural family (refer to SI)
M = Metal of metal-oxo active site
Z = atomic number of M
Period = period of M in periodic table
Group = group of M in periodic table
ox_state = formal oxidation state of M in bare MOF

Energies:
(Note -- all energies in eV)
E_MOF = energy of bare MOF
E_MOF-O = energy of MOF with M-O
E_MOF-OH = energy of MOF with M-OH
E_MOF-O-CH4 = energy of MOF with CH4 adsorbed to M-O site
deltaE_O = active site formation energy
deltaE_H = H-affinity
deltaE_CH4 = CH4 adsorption energy
E_TS-CH = TS energy for C-H activation of CH4
E_a-CH = barrier for C-H activation of CH4

Magnetism:
(Note -- absolute magnetic moments in bohr-magnetons)
Mag_MOF = net magnetic moment of bare MOF
Mag_MOF-O = net magnetic moment of MOF with M-O
Mag_MOF-OH = net magnetic moment of MOF with M-OH
Mag_MOF-O-CH4 = net magnetic moment of MOF with CH4 adsorbed to M-O site
M_mag_MOF = magnetic moment of M in bare MOF
M_mag_MOF-O = magnetic moment of M in MOF with M-O
M_mag_MOF-OH = magnetic moment of M in MOF with M-OH
O_mag_MOF-O = magnetic moment of O* in MOF with M-O
O_mag_MOF-OH = magnetic moment of O* in MOF with M-OH

Charges:
M_q_DDEC_MOF = DDEC6 charge of M in bare MOF
M_q_DDEC_MOF-O = DDEC6 charge of M in MOF with M-O
M_q_DDEC_MOF-OH = DDEC6 charge of M in MOF with M-OH
M_q_bader_MOF = bader charge of M in bare MOF
M_q_bader_MOF-O = bader charge of M in MOF with M-O
M_q_bader_MOF-OH = bader charge of M in MOF with M-OH
O_q_DDEC_MOF-O = DDEC6 charge of O* in MOF with M-O
O_q_DDEC_MOF-OH = DDEC6 charge of O* in MOF with M-OH
O_q_bader_MOF-O = bader charge of O* in MOF with M-O
O_q_bader_MOF-OH = bader charge of O* in MOF with M-OH
chi_ox_DDEC = degree of DDEC6 charge delocalization
chi_ox_bader = degree of bader charge delocalization

Effective bond orders:
M_SBO_DDEC_MOF = sum of DDEC6 bond orders for M in bare MOF
M_SBO_DDEC_MOF-O = sum of DDEC6 bond orders for M in MOF with M-O
M_SBO_DDEC_MOF-OH = sum of DDEC6 bond orders for M in MOF with M-OH
O_SBO_DDEC_MOF-O = sum of DDEC6 bond orders for O* in MOF with M-O
O_SBO_DDEC_MOF-OH = sum of DDEC6 bond orders for O* in MOF with M-OH
MO_BO_DDEC_MOF-O = M-O DDEC6 bond order in MOF with M-O
MO_BO_DDEC_MOF-OH = M-O DDEC6 bond order in MOF with M-OH
OH_BO_DDEC_MOF-OH = O-H DDEC6 bond order in MOF with M-OH

Absolute spin atomic moments:
O_SD_DDEC_MOF-O = DDEC6 spin density on O* for MOF with M-O
O_SD_DDEC_MOF-OH = DDEC6 spin density on O* for MOF with M-OH
O_SD_bader_MOF-O = Bader spin density on O* for MOF with M-O

Bond distances:
(Note -- all distances in angstrom)
MO_dist_MOF-O = M-O distance in MOF with M-O
MO_dist_MOF-OH = M-O distance in MOF with M-O
OH_dist_MOF-OH = O-H distance in MOF with M-OH