Supporting Information
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1 Supporting Information for Solving the Density Functional Conundrum: Elimination of Systematic Errors to Derive Accurate Reaction Enthalpies of Complex rganic Reactions Arkajyoti Sengupta and Krishnan Raghavachari* Department of Chemistry, Indiana University, Bloomington, Indiana S1
2 Table of Contents Page No. Table S1 Table S2 Table S3 Table S4 Table S5 Table S6 Table S7 Computational Methods Calculated G4 reaction enthalpies of parent reactions (PR) R1 R25 and their corresponding CBH-1 and CBH-2 reaction schemes. Calculated deviations (in kcal mol -1 ) Dev-0 (G4 B3LYP) and CBH corrected deviations (Dev-1 and Dev-2 with CBH-1 and CBH-2 schemes respectively) in reaction energies of R1 R25 reactions obtained at B3LYP/ G(3df,2p) level of theory. The mean absolute deviations (in kcal mol -1 ) MAD-0 and CBH corrected deviations (MAD-1 and MAD-2 with CBH-1 and CBH-2 corrections respectively) in reaction energies of R1 R25 reactions obtained at various DFT methods with G(3df,2p) basis set. The mean absolute deviations (in kcal mol -1 ) MAD-0 and CBH corrected deviations (MAD-1 and MAD-2 with CBH-1 and CBH-2 corrections respectively) in reaction energies of R1 R25 reactions obtained at wave function-based methods with G(3df,2p) basis set. The effect of basis set on mean absolute deviations of parent reactions and corrected deviations (in kcal mol -1 ) with M06-2X functional. CBH-1 and CBH 2 reaction schemes corresponding to the parent reactions R1 R25. Calculated deviations from G4 reaction energies of parent reactions (PR) and CBH-1 and CBH-2 reactions schemes of the reactions R1 R25. S3 S4 S5 S6 S7 S7 S8 S9 S10 S16 Table S8 Calculated Dev-0, Dev-1 and Dev-2 for reactions R1 R25. S17 S23 Cartesian coordinates of the reactants and products in the reactions R1 R25. The geoemtries were optimized at B3LYP/6-311+G(d,p). S24-S37 S2
3 Computational Methods Geometry optimizations of all species were carried out at B3LYP/6-311+G(d,p), and associated harmonic frequencies were scaled by a factor of Single point calculations were then performed with a range of density functionals including local density approximation (LDA) functional SVWN5, 1 pure GGA PBE, 2 meta-gga functional TPSS, 3 hybrid functionals B3LYP, 4,5 mpwpw91, 6 B3PW91, BMK, 7 TPPSh, 8 and PBE0 9 and M06-2X, 10 range-separated functionals: CAM-B3LYP 11 and ωb97xd, 12 and double hybrid functional B2PLYP. 13 As recommended, 14 we have used ultrafine grid for M06-2X calculations. Grimme s dispersion correction schemes with both zero and Becke-Johnson (BJ) damping were evaluated with B3LYP. Dispersion corrections with BJ damping were also applied on CAM-B3LYP, B2P-LYP and B2GP-PLYP. In addition to these DFT methods, error cancellation schemes were also assessed with wavefunction-based methods: HF, MP2, SCS-MP2 and CCSD(T). The DFT and WFT calculations were performed in conjunction with G(3df,2p) basis-set using development version of Gaussian suite of programs. 15 CCSD(T) calculations were performed with a smaller 6-31+G(d,p) basis-set. Non-local and density dependent dispersion corrected revpbe NL and B3LYP NL methods were also evaluated with matching auxiliary basis sets def2-tzvp/c and def2-tzvp/jk using rca. 16 The quadrature grids for numerical integration of density functionals were increased to Grid6 in these calculations. For the NL approximation a larger grid (Vdwgrid4) was used as suggested by Calbo et al. 17 Calibration of the different methods were done against G4 for all the reactions except for R19, R20 and R22 wherein the G4 calculations were not tractable and hence CCSD(T)/cc-pVTZ with DLPN protocol were considered as the reference method. References (1) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, (2) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, (3) Tao, J. M.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91. (4) Becke, A. D. J. Chem. Phys. 1997, 107, (5) Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785. (6) Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664. (7) Boese, A. D.; Martin, J. M. L. The J. Chem. Phys. 2004, 121, (8) Staroverov, V. N.; Scuseria, G. E.; Tao, J. M.; Perdew, J. P. J. Chem. Phys. 2003, 119, (9) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, (10) Zhao, Y.; Truhlar, D. Theor. Chem. Acc. 2008, 120, 215. (11) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51. (12) Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, (13) Grimme, S. J. Chem. Phys. 2006, 124. S3
4 (14) Wheeler, S. E.; Houk, K. N. J. Chem. Theory Comput. 2010, 6, (15) M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, B. G. Janesko, F. Lipparini, G. Zheng, J. L. Sonnenberg, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda,. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. gliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. chterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels,. Farkas, J. B. Foresman, J. V. rtiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, (16) Neese, F. WIREs: Comp. Mol. Sci. 2012, 2, 73. (17) Calbo, J.; rtí, E.; Sancho-García, J. C.; Aragó, J. J. Chem. Theory Comp. 2015, 11, 932. S4
5 Table S1. Calculated G4 reaction enthalpies of parent reactions (PR) R1 R25 and their corresponding CBH-1 and CBH-2 reaction schemes. Reaction PR CBH-1 CBH-2 R R R R R R R R R R R R R R R R R R R19 i R20 i R R22 i R R R i The reaction enthalpies are calculated with CCSD(T)/cc-pVTZ instead of G4 method as discussed in Computational Methods. S5
6 Table S2. Calculated deviations (in kcal mol -1 ) Dev-0 (G4 B3LYP) and CBH corrected deviations (Dev-1 and Dev-2 with CBH-1 and CBH-2 schemes respectively) in reaction energies of R1 R25 reactions obtained at B3LYP/ G(3df,2p) level of theory. Reaction Dev-0 Dev-1 Dev-2 R R R R R R R R R R R R R R R R R R R19 i R20 i R R22 i R R R i The reaction enthalpies are calculated with CCSD(T)/cc-pVTZ instead of G4 method as discussed in Computational Methods. S6
7 Table S3. The mean absolute deviations (in kcal mol -1 ) MAD-0 and CBH corrected deviations (MAD-1 and MAD-2 with CBH-1 and CBH-2 respectively) in reaction energies of R1 R25 reactions obtained at various DFT methods with G(3df,2p) basis set. Level of Theory MAD-0 MAD-1 MAD-2 LSDA SVWN GGA PBE meta-gga TPSS hybrid-gga B3LYP CAM-B3LYP B3PW MPW1PW PBE hybrid-meta-gga BMK TPSSh M06-2X Dispersion corrected ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl Double hybrid B2PLYP B2PLYP-D3BJ B2GPPLYP-D3BJ MPW2PLYP S7
8 Table S4. The mean absolute deviations (in kcal mol -1 ) MAD-0 and CBH corrected deviations (MAD-1 and MAD-2 with CBH-1 and CBH-2 schemes respectively) in reaction energies of R1 R25 reactions obtained at wave function-based methods with G(3df,2p) basis set. Level of Theory MAD-0 MAD-1 MAD-2 HF MP SCS-MP CCSD(T) i i CCSD(T)/ G(3df,2p) energies were obtained by extrapolation: CCSD(T)/ G(3df,2p) = MP2/ G(3df,2p) + CCSD(T)/6-31+G(d,p) MP2/6-31+G(d,p) Table S5. The effect of basis set on mean absolute deviations of parent reactions and corrected deviations (in kcal mol -1 ) with M06-2X functional. Level of Theory Dev-0 Dev-1 Dev G(3df,2p) aug-cc-pvdz G(d) S8
9 Table S6. CBH-1 and CBH 2 reaction schemes corresponding to the parent reactions R1 R25. Reaction CBH-1 CBH-2 Reactants Products Reactants Products R1 4 CH CH 2 =CH 2 4 CH 3 CH 3 2 CH 3 CH=CH CH 3 CH 3 2 CH 3 CH 2 CH CH 3 CH(CH 3 ) 2 R2 4 CH 4 + CH CH 3 CH 3 CH 3 HC CH + 3 CH 3 CH 3 2 CH 3 CH(CH 3 ) 2 R3 4 CH CH 2 =CH 2 4 CH 3 CH 3 4 CH 3 CH=CH CH 3 CH 3 4 CH 3 CH(CH 3 ) CH 2 =CH 2 R4 4 CH CH 2 =CH 2 4 CH 3 CH 3 4 CH 3 CH=CH CH 3 CH 3 4 CH 3 CH(CH 3 ) CH 2 =CH 2 R5 4 CH CH 2 =CH 2 4 CH 3 CH 3 CH 3 CH=CH 2 +3 CH 2 =CHH + 4 CH 3 CH 3 3 CH 3 CH(H)CH 3 + CH 3 CH(CH 3 ) CH 2 =CH 2 3 CH R6 4 + CH 2 =CH 2 2 CH 2 =CHH + 2 CH 3 CH 3 + CH 3 CH 3 + CH 2 =CH CH + HCH + H 2 3 CH 3 +2 CH 3 H 2 CH 3 H + CH 3 CH 2 CH 3 CH(H)CH 3 +CH 3 CH(H) 2 R7 CH 4 + HCH H 2 + CH 2 =CH 2 CH 3 CH + CH 2 =CH 2 + CH 3 CH 3 2 CH 3 CH=CH 2 + H 2 CH 3 C(=)CH 3 +4 CH 3 CH 3 CH 2 =C(CH 3 ) CH 3 CH 2 CH 3 R8 3 CH 4 + HCH H CH 3 CH 3 + CH 2 =CH 2 + H 2 CH 3 CH 2 CH 3 + CH 2 =CH 2 R9 CH 4 + HCH H 2 + CH 2 =CH 2 2 CH 2 =C(CH 3 ) 2 + H 2 + CH 3 C(=)CH 3 CH 3 CH=CH 2 + (CH 3 ) 2 C=NH 2 CH 3 C(=)CH 3 + CH 3 NHNH 2 + CH R10 3 CH HCH CH 3 NH H 2 + CH 2 =NNH 2 + NH 2 N(CH 3 ) 2 + CH + 2 NH 3 + CH 2 =CH 2 + CH 2 =NH 3 NH 2 + CH 3 CH 2 CH 3 + CH 3 CH H 2 + H 2 C=NH + NH 2 NH 2 CH 2 =C(NH 2 )(CH 3 ) R11 4 CH HCH + CH 2 =CH H 2 4 CH 3 H + 2 CH 3 CH 3 2 CH 3 CH + 4 CH 3 H + 2 CH 3 CH 3 + CH 2 =CH 2 2 CH 3 CH 3 + CH 3 CH(H) 2 + CH 3 CH(H)CH 3 + CH 3 CH 2 H + CH 3 CH 2 CH 3 R12 2 CH 2 =CH CH 4 4 CH 3 CH 3 4 CH 2 =C(CH 3 ) CH 3 CH 3 4 C(CH 3 ) CH 2 =CH 2 R13 6 CH 4 + HC CH + C 4 CH 3 CH 3 + HCH HC CH + C + 4 CH 3 CH 3 CH 3 C(=)CH CH 3 CH(CH 3 ) 2 S9
10 Reaction CBH-1 CBH-2 Reactants Products Reactants Products R14 CH 4 + H 2 + HN= NH 2 H + CH 3 H HN= + CH 3 H + CH 3 CH 2 CH 3 CH 3 CH(H)CH 3 + CH 3 NH 2 R15 CH 4 + CH 2 =NH CH 3 NH 2 + CH 3 CH=NH CH 3 CH(CH 3 ) 2 + (CH 3 ) 2 NH + 2 CH 3 NH 2 + NH 3 CH 3 CH 3 + CH 3 CH 2 CH 3 CH 3 CH 2 NH 2 R16 HN C + 2 CH 4 CH 2 =NH + CH 3 CH 3 CH 3 CCl + CH 3 N C + CH 3 CH 3 + HN=CH 2 CH 3 N=CH 2 + CH 3 (Cl)C=NH + CH 3 C(=)CH 3 R17 4 CH 3 CH 3 4 CH CH 2 =CH 2 4 CH 3 CH(CH 3 ) 2 +2 CH 2 =CH 2 4 CH 3 CH=CH CH 3 CH 3 R18 2 CH 3 H CH 4 + HCH + H 2 CH 3 CH 3 + HCH CH 3 CH + CH 3 H R19 7 CH 3 CH 3 + H 2 CH 3 H + 3 CH 2 =CH CH 4 CH 3 CH(H)CH 3 + CH 3 CH 2 CH CH 2 =CH C(CH 3 ) CH 3 CH CH 2 =C(CH 3 ) CH 3 CH(CH 3 ) CH 3 H 4 CH 3 CH=CH 2 + CH 3 CH 3 R20 2 CH 3 CH 3 2 CH 4 + CH 2 =CH 2 C(CH 3 ) 4 + CH 3 CH(CH 3 ) 2 CH 3 CH 3 +CH 2 =C(CH 3 ) 2 + CH 3 CH 2 CH 3 R21 CH 3 CH 3 CH 3 CH 3 2 C(CH 3 ) 4 + CH 3 CH 3 3 CH 3 CH(CH 3 ) 2 R22 2 CH 3 CH 3 + CH 2 =NH + CH 3 H 2 CH 4 + CH 2 =CH 2 + CH 3 NH 2 + HCH R23 6 CH 2 =CH 2 3 CH CH + 3 CH 3 CH 3 R24 CH 2 =CH 2 + CH CH 3 H H CH 3 CH 3 + HCH R25 4 CH CH 2 =CH 2 4 CH 3 CH 3 (CH 3 ) 2 C=NH + CH 3 CH 2 CH 3 + (CH 3 ) 3 CF + (CH 3 ) 3 CH + CH 3 N=CH 2 + CH 3 NH 2 + CH 2 =CH 2 3 HC CH + 3 CH 3 CH CH 2 =C=CH 2 CH 2 =C(H)CH 3 + CH 3 CH 2 H + 2 CH 3 CH=CH CH 3 CH 3 + CH 3 CH 3 2 CH 2 =C(CH 3 ) CH 3 CH=CH CH 3 CH 3 CH 3 CH(F)CH 3 + CH 3 C(=)CH 3 + CH 3 CH=CH CH 3 CH 3 + CH 2 =C(NH 2 )(CH 3 ) + (CH 3 ) 2 NH + H 2 C=NH 6 CH 2 =CH CH CCH3 2 CH 3 CH(CH 3 ) 2 + CH 3 C(=)CH CH 2 =CH 2 + 2CH 3 H 2 C(CH 3 ) CH 3 CH(CH 3 ) 2 + CH 3 CH 2 CH CH 2 =CH 2 S10
11 Table S7. Calculated Dev-0, Corr-1 and Corr-2 defined as deviations from G4 reaction energies of parent reactions (PR), CBH-1 and CBH-2 reactions schemes for the reactions R1 R25 R1 R2 R3 R4 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL a rev-pbe-nl a B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) a with def2-tzvpp basis-set S11
12 R5 R6 R7 R8 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL a rev-pbe-nl a B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) a with def2-tzvpp basis-set S12
13 R9 R10 R11 R12 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL a rev-pbe-nl a B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) a with def2-tzvpp basis-set S13
14 R13 R14 R15 R16 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL a rev-pbe-nl a B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) a with def2-tzvpp basis-set S14
15 R17 R18 R19 R20 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) i- -i- -i- -i- -i- -ia with def2-tzvpp basis-set -i- Calculations with the large basis-set could not be performed due to their size. S15
16 R21 R22 R23 R24 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) i- -i- -i S16
17 R25 PR CBH-1 CBH-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) S17
18 Table S8. Calculated Dev-0, Dev-1 and Dev-2 for reactions R1 R25. Dev-1= Dev-0 Corr-1. Dev-2= Dev-0 Corr-2. PR=Parent Reaction R1 R2 R3 R4 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) S18
19 R5 R6 R7 R8 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) S19
20 R9 R10 R11 R12 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) S20
21 R13 R14 R15 R16 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) S21
22 R17 R18 R19 R20 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) i- -i- -i- -i- -i- -i- -i- Calculations with the large basis-set could not be performed due to their large size. S22
23 R21 R22 R23 R24 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) i- -i- -i i- Calculations with the large basis-set could not be performed due to their large size. S23
24 R25 Dev-0 Dev-1 Dev-2 SVWN PBE TPSS B3LYP CAM-B3LYP B3PW MPW1PW PBE BMK TPSSh M06-2X ωb97xd B3LYP-D B3LYP-D3BJ CAM-B3LYP-D3BJ B97-D3BJ B3LYP-NL rev-pbe-nl B2PLYP B2PLYP-D B2GPPLYP-D MPW2PLYP HF MP SCS-MP CCSD(T) S24
25 Cartesian coordinates of the reactants and products in the reactions R1 R25. The geoemtries were optimized at B3LYP/6-311+G(d,p) C 2 H 4 C 2 H H N S25
26 NH S26
27 Me Me Me Me S27
28 CH 3 NHNH CH 3 CH N N H 3 C S28
29 S29
30 F 3 C Cl NCH NH CH 3 CH=NH MeHN S30
31 C 2 Me H H C 2 Me S31
32 H H H H H CH H H H H H H H H CH 2 H H S32
33 S33
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Accessory Publication Pitfalls in the Photoelectron Spectroscopic Investigations of Benzyne. Photoelectron Spectrum of Cyclopentadienylideneketene. Anna Chrostowska, A,C Genevieve Pfister-Guillouzo, A
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General. All manipulations were carried out under an inert atmosphere of dry nitrogen using standard Schlenk techniques or in an inert-atmosphere glove-box. Solvents were dried form the appropriate drying
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