F + HCl → HF + Cl
F + HCl → HF + Cl

CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ

6 509
30 620

0.068
0.006

CPL-2018-694-93
PCCP-2016-18-32031

N + O2 (doublet)
N + O2 (Quartet)
N + O2 (Sextet)

CASPT2/maug-cc-pVTZ
CASPT2/maug-cc-pVTZ
CASPT2/maug-cc-pVTZ

8 434
7 818
8 386

1.7
1.7
1.0

JCP-2021-154-084304
JCP-2021-154-084304
JCP-2021-154-084304 

OH + SO → H + SO2
OH + SO → H + SO2
C + H2O → CO + H2/2H
Cl + H2O → Cl + H2O
HOCO‒ OH + CO → H + CO2

CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ
MRCI+Q/AVTZ
CCSD(T)-F12b/AVTZ
CCSD(T)-F12a/AVTZ

39 200
44 700
34 000
25 000
13 352
74 443

0.182
0.16
0.31
0.194
0.001
0.115’

JPCA-2019-123-7218
PCCP- 2021-23-487
PCCP-2017-19- 23280
JCP-2013-139-074302;
PCCP-2015-17-4259
JCP-2014-140-184314
JCP-2014-140-044327

CO + CO
O + H2O → 2OH
O + H2O → 2OH/H2 + O2
H + HO2
N2 + O2

AE-CCSD(T)/CBS
AE-CCSD(T)/AVTZ
MRCI+Q-F12/CVDZ-F12
MRCI+Q-F12/CVDZ-F12
DSEC, CASPT2

16 000
36345
28 000
30 500
54046

0.005
1.10
0.15
0.314
4.05

JCP-2020-153-054310
JCP-2013-138-194304
PCCP- 2016-18-29825
JPCA- 2021-125-7-1540
JPCA-2023

H + H2S → H2 + SH

CCSD(T)-F12a/AVTZ

34 000

0.07

JCP-2016-145-014303

N2 + N2

CASPT2 + CCSD(T)

21406

2.8

JCTC-2020-16-4822

CH2OO
dioxirane
CO2 + N2
H2 + NH2‒ → NH3 + H‒
CO + H2O
C2H2 + Ne
OH + H2O → H2O + OH

CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/cc-pCVTZ-F12
CCSD(T)-F12a/AVTZ

50459
46 000

98 154
10 200
41 300
48 000

0.07
0.007

0.026
0.024
0.023
0.12

JPCL-2014-5-2364
JPCA-2016-120-2991
In progress
PCCP-2022-24-10160
PCCP-2019-21-24101
JPCA-2018-122-1521
JCP-2015-143-214304
PCCP-2017-19-17718

HCl + H2O

CCSD(T)-F12a/AVTZ

43 000

0.029

JCP-2021-23-7101

HO + HO2 → H2O+O2
NH4+
CH4
H + NH3 → H2 + NH2

CCSD(T)-F12a/AVTZ
AE-CCSD(T)-F12a/cc-pCVTZ-F12
AE-MRCI-F12(Q)/CVQZ-F12
CCSD(T)-F12a/AVTZ

10 8000
30 000
10 000
100 000

0.29
0.007
0.003
0.08

PCCP-2019-21-12667
JPCA-2015-119-3400
MP-2015-113-1823
PCCP-2014-16-6753

Cl + CH4 → HCl + CH3
Cl + SiH4 

CCSD(T)-F12a/AVTZ
CCSD(T)-F12a + CASSCF (SO)

74 000
68234

0.171
0.18

PCCP-2020-22-344
JPCA-2022-126-6456

CO2 + CO2
HO2 + HO2 → H2O2+O2

CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ

39 000
75 300

0.144
0.17

PCCP-2021-23-24165
JPCL-2022-13-4729

H + CH4 → H2 + CH3

CCSD(T)-F12a/AVTZ

63 000

0.118

JCP-2015-142-204302

N2O + C2H2 → Oxadiazole

CCSD(T)-F12a/AVDZ

64 000

0.37

ACS Omega-2020-5-23343

Cl + CH3OH → HCl + CH3O/CH2OH

CCSD(T)-F12a/AVTZ

136 000

0.35

CCS Chem-2020-2-882

F + CH3OH → HCl + CH3O/CH2OH
H + CH3OH → H2 + CH3O/CH2OH

CCSD(T)-F12a/AVTZ
CCSD(T)-F12a/AVTZ

121000
74 000

0.55
0.49

Nat Chem-2017-9-950
ChemSci-2019-10-7994
JPCA-2020- 124-5737

OH + CH4 → H2O + CH3

CCSD(T)-F12a/AVTZ

135 000

0.09

JCP-2015-143-221103

OH + CH3OH → H2O + CH3O/CH2OH

Δ-ML DFT + CC

140000 DFT + 5% CC

0.47

PCCP-2023