References #

Sorted alphabetically #

[Aquilanti2019] #

Tunneling effects on reaction rates: https://doi.org/10.3389/fchem.2019.00380

[Becke1993] #

https://doi.org/10.1063/1.464304

[Beck2005] #

Application of Fukui function: https://doi.org/10.1021/ci049687n

[Becker2009] #

https://doi.org/10.1016/j.chemphys.2008.10.036

[Baerends1996] #

ZORA reference: https://doi.org/10.1063/1.472460

[Bistoni2020] #

Organic catalysis paper: https://dx.doi.org/10.1021/jacs.9b13725

[Cammi2005] #

Review on implicit solvation models: https://doi.org/10.1021/cr9904009

[Cramer2004] #

Essentials of Computational Chemistry: Theories and Models, 2nd Ed., ISBN-13 978-0470091821.

[Cossi1998] #

CPCM original paper: https://doi.org/10.1021/jp9716997

[Ditchfield1973] #

Initial GIAOs: https://doi.org/10.1080/00268977400100711

[Dmitriev2004] #

CH3 radical A values: https://doi.org/10.1016/j.physb.2004.08.019

[Gazquez1994] #

A classical paper on Fukui functions: https://doi.org/10.1021/ja00099a055

[Garst1971] #

Naphthalene radical anion: https://doi.org/10.1021/ar50048a002

[Goerigk2011] #

D3 dispersion correction: https://doi.org/10.1002/jcc.21759

[Gordy1966] #

CH3 radical g values: https://doi.org/10.1063/1.1727825

[Grimme2003] #

SCS-MP2: http://dx.doi.org/10.1063/1.1569242

[Grimme2006] #

B2PLYP: https://doi.org/10.1063/1.2148954

[Grimme2011] #

Review on double-hybrids and spin-scaled double-hybrids: https://doi.org/10.1039/C0CP02984J

[Grimme2017] #

D4 dispersion correction: https://doi.org/10.1063/1.4993215

[Grimme2017b] #

GMTKN55 benchmark set: https://doi.org/10.1039/C7CP04913G

[Grimme2019] #

XTB2 original paper: https://pubs.acs.org/doi/10.1021/acs.jctc.8b01176

[Grimme2021] #

r2SCAN-3c reference: https://doi.org/10.1063/5.0040021

[Guo2012] #

Reaction rates for Diels-Alder reactions: https://doi.org/10.1039/c2ob07079k

[Head-Gordon2008] #

wB97x functional: https://doi.org/10.1063/1.2834918

[Helmich-Paris2021] #

RIJCOSX reference: https://doi.org/10.1063/5.0058766

[Hess2002] #

Raman activity: https://doi.org/10.1002/jcc.10089

[Hess1985] #

DKH reference: https://doi.org/10.1103/PhysRevA.32.756

[Hobza2011] #

S66 benchmark set: https://pubs.acs.org/doi/10.1021/ct2002946

[Horváth2016] #

Theoretical ECD codeine: http://dx.doi.org/10.1016/j.saa.2015.11.002

[Iszak2019a] #

CC for excited states: https://doi.org/10.1002/wcms.1445

[Iszak2019b] #

DLPNO-STEOM: https://doi.org/10.1021/acs.jctc.9b00559

[Iszak2019c] #

SOC with TD-DFT and phosphorescence: https://doi.org/10.1021/acs.jctc.8b00841

[Karplus1999] #

Gaussian point charges: https://doi.org/10.1021/jp992097l

[Kirmse1971] #

Carbene chemistry, 2nd Ed., ISBN 9780323161459.

[Komornicki1993] #

RI-MP2: https://doi.org/10.1016/0009-2614(93)87156-W

[Kroll1974] #

DKH reference: https://doi.org/10.1016/0003-4916(74)90333-9

[Martin2003] #

Natural transition orbitals: https://doi.org/10.1063/1.1558471

[Martin2014] #

Scaling for IR frequencies: https://dx.doi.org/10.1021/jp508422u

[Neese2001] #

g tensor within DFT: https://doi.org/10.1063/1.1419058

[Neese2003] #

https://doi.org/10.1002/jcc.10318

[Neese2005] #

Efficient SOC integrals: https://doi.org/10.1063/1.1829047

[Neese2011] #

https://doi.org/10.1063/1.3646921

[Neese2013a] #

https://doi.org/10.1063/1.4821834

[Neese2013b] #

https://doi.org/10.1063/1.4773581

[Neese2015] #

https://doi.org/10.1063/1.4939030

[Neese2016] #

https://doi.org/10.1063/1.4939030

[Neese2018] #

https://pubs.acs.org/doi/10.1021/acs.jctc.8b00624

[Neese2020] #

https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26139

[Parr1988] #

https://doi.org/10.1103/PhysRevB.37.785

[Pulay1990] #

Efficient GIAOs: https://doi.org/10.1021/ja00179a005

[Ryde2018] #

ONIOM additive/subtractive schemes: https://doi.org/10.3389/fchem.2018.00089

[Sattler2017] #

Hg2 dimer: Handbook of Nanophysics: Clusters and Fullerenes, cap. 3, pg 4., CRCPress, 2017.

[Shavit1985] #

Methylene singlet-triplet gap and geometry: https://doi.org/10.1016/S0040-4020(01)96393-8

[Slater1951] #

https://doi.org/10.1103/PhysRev.81.385

[Temps2009] #

Azobenzene E/Z photoisomerization: https://doi.org/10.1021/ja906547d

[Truhlar2009] #

SMD solvation: https://doi.org/10.1021/jp810292n

[Tully1993] #

KIE on H-abstraction of methane: https://doi.org/10.1021/j100145a003

[Turro2010] #

Excited state dynamics and SOC: Modern Molecular Photochemistry of Organic Molecules, University Science Books, 2010.

[Wang2014] #

ZFS and lifetime of Ir(ppy)3: https://doi.org/10.1039/C3CP55438D

[Yang1984] #

Fukui function original paper: https://doi.org/10.1021/ja00326a036

[Yersin2005] #

Ir(ppy)3 crystal structure: https://doi.org/10.1021/cm0486767