for the 131 vertical ionization potentials of 18 atoms and 113 molecules in their experimental geometries, where the reference values are experimentally determined.

for the 131 vertical electron affinities of the atoms and molecules in the IP131 database, where the reference values are obtained by CCSD(T) theory with two-point extrapolation for aug-cc-pVTZ and aug-cc-pVQZ.

for the 131 fundamental gaps of the atoms and molecules in the IP131 database, where the reference values are obtained by CCSD(T) theory with two-point extrapolation for aug-cc-pVTZ and aug-cc-pVQZ.

for the 113 atomization energies of the molecules in the IP131 database, where the reference values are obtained by CCSD(T) theory with two-point extrapolation for aug-cc-pVTZ and aug-cc-pVQZ. Zero-point energy correction is not included.

for the 121 exciton binding energies (Eb) and related optoelectronic properties [e.g., vertical IP, vertical EA, FG, optical gaps (Eopt)] of the 18 atoms and 103 molecules in the IP131 database, where the reference values are obtained by CCSD or EOM-CCSD theory with the aug-cc-pVQZ basis set.

Geometries and Reference Values for IP131, EA131, FG131, AE113, and EB121:
[Geometries, Reference Values]

References:
(1) You-Sheng Lin, Chen-Wei Tsai, Guan-De Li, and Jeng-Da Chai*, "Long-Range Corrected Hybrid Meta-Generalized-Gradient Approximations with Dispersion Corrections", J. Chem. Phys. 136, 154109 (2012). (supplementary material)

(2) Chen-Wei Tsai, Yu-Chuan Su, Guan-De Li, and Jeng-Da Chai*, "Assessment of Density Functional Methods with Correct Asymptotic Behavior", Phys. Chem. Chem. Phys. 15, 8352 (2013). (supplementary material)

(3) Jui-Che Lee, Jeng-Da Chai*, and Shiang-Tai Lin*, "Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties", RSC Adv. 5, 101370 (2015). (supplementary material)

Cartesian coordinates (in angstrom) for the lowest singlet and triplet states of n-acenes (n = 1 to 100) at the level of spin-unrestricted TAO-LDA (theta = 7 mhartree) / 6-31G(d).
[Formats: DOCX, TXT]

References:
(1) Jeng-Da Chai*, "Density Functional Theory with Fractional Orbital Occupations", J. Chem. Phys. 136, 154104 (2012). (supplementary material)

(2) Jeng-Da Chai*, "Thermally-Assisted-Occupation Density Functional Theory with Generalized-Gradient Approximations", J. Chem. Phys. 140, 18A521 (2014). (supplementary material)

(3) Chun-Shian Wu and Jeng-Da Chai*, "Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT", J. Chem. Theory Comput. 11, 2003 (2015). (supplementary material)