Databases

　

A. Theromochemistry

 1.Main group

 a. AE109/05 (Atomization energy)

    CH₄  → C + 4H

    ref.

    geom : QCISD/MG3

 b. IP13/03  (Ionization potential)

    ref.

    geom : QCISD/MG3

 c. EA13/03 (Electron affinities)

    ref.

    geom : QCISD/MG3

 d. PA8  (Proton affinities of small molecules)

     NH3 + H⁺  → NH₄⁺

     ref.

     geom : MP2(full)/6-31G(2df,p)

　

2.  ABDE4/05  (Alkyl bond dissociation energies)

    H₃CCH₃  →  2 CH3

  ref. ref.

   geom : B3LYP/6-31G(d)

　

3. π system thermochemistry

   ref.

   a. πIE3 (π system isomerization energies)

   H₂C = C = CH₂  →  H₃C ─ C≡CH

   geom :  MP2/6-31+G(d,p)

   b. PA-P5 (Proton affinities of conjugated polyene)

    H₂C = CH₂  → H₃C ─ CH⁺

  c. PA-SB5  (Proton affinities of conjugated Schiff bases)

    HN=CH₂ → H₂N  ─ CH⁺

4.  HC7  (Hydrocarbon thermochemistry)

   n-C₆H₁₄ + 4 CH₄ → 5 C₂H₆

    ref.

    geom : MP2/6-31+(d,p)

5. DC10  (Difficult cases )

   P₄  → 4 P

   ref.

   geom : MP2/6-31+(d,p)

　

B. Diverse barrier heights

    ref

    geom :QCISD/MG3

1. HATBH12/05 (Heavy-atom transfer )

    H + N₂O → OH + N₂

2. NSBH16/05 (Nucleophilic substitution )

    Cl^-… CH₃Cl →  ClCH₃…Cl^-

3.  UABH10/05 (Unimolecular and association)

     H + N₂ →  HN₂

4. HTBH38/04 (Hydrogen transfer )

    OH + CH₄ → CH₃ + H₂O

C. Noncovalent interaction energies

    ref.

   geom : MC-QCISD

1. Noncovalent complexes

 a. HB6/04 (Hydrogen bonding )

    (HCONH₂)₂ → 2 HCONH₂

 b. CT7/04(Charge-transfer complexes )

     C₂H4…F₂ → C₂H₄ + F₂

 c. DI6/04(Dipole-interaction complexes )

      (H₂S)₂  →  2 H₂S

 d. WI7/05 (Weak interaction complexes )

      CH₄…Ne → CH₄ + Ne

 e. PPS5/05(π–π stacking )

      Sandwich (C₆H₆)₂ → 2 C₆H₆

2. Noncovalent interaction of biological importance

    ref.

a. JHB7 (Hydrogen bonding)

   (H₂O)₂  →  2 H₂O 

  geom : DFT/6-31+G(d,p) 

b. JDL8(Predominantly dispersion-like )

    A … T  → A + T

  geom : DFT/6-31+G(d,p)

c. JM7  (Mixed)

  C₆H₆  … H₂O    → C₆H₆  +  H₂O

  geom : DFT/6-31+G(d,p)

D. Electronic spectroscopy

     ref.

1.  VRE41 (Non-charge-transfer)

  a. VES21 (Valence excited states )

      N₂、HCHO、CO

  b. RES20 (Ryderberg excited states )

      N₂、HCHO、CO

2. CTES3 (Charge transfer excited states)

 NH3… F₂

E. Transition metal reaction energies

 1.TMAE9/05 (Transition metal atomization energies )

   Ag₂ → 2 Ag

   ref.

  energy and geom. : DFT/DZQ 、DFT/TZQ

 2.MLBE21/05  (Metal ligand bond energies )

  FeO → Fe + O

  ref.

  energy and geom. : DFT/DZQ 、DFT/TZQ

 3. 3dTMRE18/06 (3dtransition metal reaction energies)

  Sc₂ → 2 Sc

 ref.

 geom : TPSS/QZVP

F. Metal atom excitation energies (MAEE5)

 Be、Mg、Mn、Cu⁺、Pd

 ref.

 basis set: aug-cc-pVQZ (Be、Mg、Cu)

            QZVP (Mn、Pd)