National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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XVI.

Bibliographic Data

References dealing with energy comparisons

Title	Journal	Volume	Issue	Pages	Year	Authors
Density Functional Calculations of Molecular-Bond Energies	J. Chem. Phys.	84	8	4524-4529	1986	AD Becke,
Gaussian-1 theory: A general procedure for prediction of moelcular energie	J. Chem. Phys.	90	10	5622	1989	DJ Fox, JA Pople, K Raghavachari, LA Curtis, M Head-Gordon,
Gaussian-1 Theory of Molecular-Energies For 2nd-Row Compounds	J. Chem. Phys.	93	4	2537-2545	1990	C Jones, GW Trucks, JA Pople, K Raghavachari, LA Curtiss,
Gaussian-2 theory for molecular energies of first- and second-row compounds	J. Chem. Phys.	94	11	7221	1991	GW Trucks, JA Pople, K Raghavachari, LA Curtiss,
Density-Functional Thermochemistry .1. the Effect of the Exchange-Only Gradient Correction	J. Chem. Phys.	96	3	2155-2160	1992	AD Becke,
Density-Functional Thermochemistry .2. the Effect of the Perdew-Wang Generalized-Gradient Correlation Correction	J. Chem. Phys.	97	12	9173-9177	1992	AD Becke,
Validity of Additivity Approximations Used in Gaussian-2 Theory	J. Chem. Phys.	96	12	9030-9034	1992	J A Pople, JE Carpenter, K Raghavachari, LA Curtiss,
Density-Functional Thermochemistry .3. the Role of Exact Exchange	J. Chem. Phys.	98	7	5648-5652	1993	AD Becke,
Gaussian-2 Theory Using Reduced Moller-Plesset Orders	J. Chem. Phys.	98	2	1293-1298	1993	JA Pople, K Raghavachari, LA Curtiss,
The Accurate Determination of Enthalpies of Formation	Chem. Phys. Lett.	214	2	183-185	1993	JA Pople, K Raghavachari, LA Curtiss,
Thermochemical Tests of a Kinetic-Energy Dependent Exchange- Correlation Approximation	International Journal of Quantum Chemistry			625-632	1994	AD Becke,
Extension of Gaussian-2 Theory to Molecules Containing 3rd-Row Atoms Ga-Kr	J. Chem. Phys.	103	14	6104-6113	1995	JP Blaudeau, L Radom, LA Curtiss, MP McGrath, NE Davis, RC Binning,
Gaussian-2 Theory - Use of Higher-Level Correlation Methods, Quadratic Configuration-Interaction Geometries, and 2nd-Order Moller-Plesset Zero-Point Energies	J. Chem. Phys.	103	10	4192-4200	1995	JA Pople, K Raghavachari, LA Curtiss,
Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing	J. Chem. Phys.	104	3	1040-1046	1996	AD Becke,
Gaussian-2 (G2) theory: Reduced basis set requirements	J. Chem. Phys.	104	13	5148-5152	1996	BJ Smith, L Radom, LA Curtiss, PC Redfern,
Density-functional thermochemistry .5. Systematic optimization of exchange-correlation functionals	J. Chem. Phys.	107	20	8554-8560	1997	AD Becke,
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca	J. Chem. Phys.	107	13	5016-5021	1997	JP Blaudeau, L Radom, LA Curtiss, MP McGrath,
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation.	J. Chem. Phys.	106	3	1063 - 1079	1997	JA Pople, K Raghavachari, LA Curtiss, PC Redfern,
Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation	Chem. Phys. Lett.	270		419-426	1997	JA Pople, K Raghavachari, LA Curtiss, PC Redfern,
Benchmark quality total atomization energies of small polyatomic molecules	J. Chem. Phys.	106	20	8620	1997	JML Martin, PR Taylor,
Accurate density functional thermochemistry for larger molecules	Molecular Physics	91	3	555-559	1997	BB Stefanov, K Raghavachari, LA Curtiss,
Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies	J. Chem. Phys.	106	16	6764-6767	1997	BB Stefanov, K Raghavachari, LA Curtiss,
Assessment of modified Gaussian-2 (G2) and density functional theories for molecules containing third-row atoms Ga-Kr	J. Phys. Chem. A	101	46	8701-8705	1997	JP Blaudeau, LA Curtiss, PC Redfern,
Assessment of complete basis set methods for calculation of enthalpies of formation	J. Chem. Phys.	108	2	692-697	1998	BB Stefanov, K Raghavachari, LA Curtiss, PC Redfern,
Gaussian-3 (G3) theory for molecules containing first and second-row atoms	J. Chem. Phys.	109	18	7764	1998	JA Pople, K Raghavachari, LA Curtiss, PC Redfern, V Rassolov,
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities	J. Chem. Phys.	109	1	42-55	1998	JA Pople, K Raghavachari, LA Curtiss, PC Redfern,
Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry	J. Chem. Phys.	109	24	10570	1998	DK Malick, GA Petersson, JA Montgomery, JW Ochterski, MJ Frisch, WG Wilson,
Simultaneous adjustment of experimentally based enthalpies of formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory	Journal of Physical Chemistry a	102	52	10889-10899	1998	B Ruscic, JV Michael, K Raghavachari, LA Curtiss, PC Redfern,
Gaussian-3 theory using density functional geometries and zero- point energies	J. Chem. Phys.	110	16	7650-7657	1999	AG Baboul, K Raghavachari, LA Curtiss, PC Redfern,
Gaussian-3 theory using reduced Moller-Plesset order	J. Chem. Phys.	110	10	4703-4709	1999	JA Pople, K Raghavachari, LA Curtiss, PC Redfern, V Rassolov,
The relativistic Dirac-Coulomb-Fock effect on atomization energies	J. Chem. Phys.	110	15	7123-7126	1999	GS Kedziora, JA Pople, LA Curtiss, MA Ratner, PC Redfern, V Rassolov,
Towards standard methods for benchmark quality ab initio thermochemistry�W1 and W2 theory	J. Chem. Phys.	111	5	1843�1856	1999	G de Oliveira, JML Martin,
The meta GGAZ functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional	J. Chem. Phys.	112	6	2643-2649	2000	C Adamo, GE Scuseria, M Ernzerhof,
Assesment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1-C16 Alkanes	J. Phys. Chem. A	104		5850-5854	2000	K Raghavachari, LA Curtiss, P Zapol, PC Redfer,
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncolvalent interactions	Phys. Chem. Chem. Phys.	13		6670-6688	2011

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