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)