References¶

Sorted alphabetically¶

[Ahlrichs2005]¶

def2 basis sets: https://doi.org/10.1039/B508541A

[Aquilanti2019]¶

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

[Ayers2016]¶

MBIS charges: https://doi.org/10.1021/acs.jctc.6b00456

[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

[Beninati2002]¶

NMR rotation constants in C¹²O¹⁷: https://doi.org/10.1039/B203245G

[Baerends1996]¶

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

[Bistoni2019]¶

DID in ORCA: https://doi.org/10.1021/acs.jctc.8b00915

[Bistoni2020]¶

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

[Bistoni2020b]¶

CPS extrapolation: https://doi.org/10.1021/acs.jctc.0c00344

[Bistoni2020c]¶

LED overview: https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1442

[Bistoni2021]¶

LED interpretation: https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26339

[Bursch2023]¶

DLPNO-DHs: https://doi.org/10.1021/acs.jctc.3c00896

[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

[Dolg2000]¶

Dolg ECPs: https://doi.org/10.1063/1.1305880

[Gazquez1994]¶

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

[Garst1971]¶

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

[Gerlach2022]¶

openCOSMO-RS: https://doi.org/10.1016/j.fluid.2022.113472

[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

[Grimme2006b]¶

Dispersion energy donors: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.200600448

[Grimme2011]¶

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

[Grimme2011b]¶

DFT-NL dispersion correction: https://doi.org/10.1021/ct200644w

[Grimme2011c]¶

Dispersion energy donors: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.201100127

[Grimme2015]¶

FOD analysis: https://doi.org/10.1002/anie.201501887

[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

[Grimme2023]¶

q-vSZP basis set: https://doi.org/10.1063/5.0172373

[Grimme2024]¶

DRACO: https://doi.org/10.1021/acs.jpclett.3c03551

[Guo2012]¶

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

[Head-Gordon2008]¶

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

[Head-Gordon2023]¶

Discussion of ECPs in DFT: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.3c00089

[Helgaker1996]¶

NMR rotation constants implementation: https://doi.org/10.1063/1.472143

[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

[Kaupp2021a]¶

NMR benchmark for main group elements: https://doi.org/10.1021/acs.jctc.1c00919

[Kaupp2021b]¶

NMR benchmark for 3d transition metals: https://doi.org/10.1021/acs.jctc.1c00964

[Kirmse1971]¶

Carbene chemistry, 2nd Ed., ISBN 9780323161459.

[Klamt1995]¶

COSMO-RS: https://doi.org/10.1021/j100007a062

[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

[Mata2016]¶

DID plot: https://onlinelibrary.wiley.com/doi/10.1002/jcc.24508

[Morokuma1977]¶

Intrinsic Reaction Coordinate: https://doi.org/10.1063/1.434152

[Müllen2016]¶

Benzenes with ultrastrong dipoles moments: https://doi.org/10.1002/anie.201508249

[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.

[Schreiner2015]¶

Reconsidering steric effects: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201503476

[Shavit1985]¶

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

[Shee2021]¶

Regularized MP2: https://doi.org/10.1021/acs.jpclett.1c03468

[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.

[VanVoorhis2010]¶

VV10 dispersion correction: https://doi.org/10.1063/1.3521275

[Wang2014]¶

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

[Weigend2013]¶

X2C implementation: https://doi.org/10.1063/1.4803693

[Xantheas2022]¶

CCSD(T) structure of the benzene dimer: https://doi.org/10.1039/D2CP04335A

[Yang1984]¶

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

[Yersin2005]¶

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