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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The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

V.B.

Timings Comparison

Timings for methanol

Single point Energy calculations

Typical GAUSSIAN input:

%mem=24000000
#HF/6-31G* scf=tight

test of times on various machines

0 1
C
O 1 rco
H 2 roh 1 aoh
H 1 rh1 2 ach1 3 180.0
H 1 rh2 2 ach2 4 d2
H 1 rh2 2 ach2 4 -d2

rco 1.4
roh 0.95
rh1 1.081
rh2 1.087
aoh 109.5
ach1 107.2
ach2 112.1
d2 120.0

Times are wall-clock seconds for job to run. Gaussian 98 (IBM-RS6000-G98RevA.4) was used on a dedicated IBM RS6000/397 (AIX Version 4.2.1) with 1GB memory.

Level	6-31G*	6-311+G**	cc-pVDZ	aug-cc-pVDZ	cc-pVTZ	aug-cc-pVTZ
HF	12	16	14	26	277	1335
BLYP	26	55	36	82	283	1189
B3LYP	27	54	35	83	325	1402
B3PW91	28	55	36	86	316	1404
MP2FC	14	23	19	42	340	1717
MP2FU	14	23	18	43	346	1750
MP4FC	23	104	41	209	946	5278
CID	15	49	24	101	843	6222
CISD	17	57	27	119	876	6458
CCD	18	60	28	118	871	2816
QCISD	23	82	38	153	1130	12087
CCSD	29	113	47	221	1298	13147
QCISD(T)	31	158	57	307	1653	15168
CCSD(T)	36	191	67	380	1912	16073
basis functions	38	68	48	82	116	184

For a graph of part of the table above click here

Times for methods in which the basis set is defined as part of the method.

Level	Time
AM1	3
PM3	6
G2	840

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Geometry optimization calculations

Typical GAUSSIAN input :

%mem=24000000
#HF/6-31G* opt=z-matrix optcyc=1 scf=tight

test of times on various machines

0 1
C
O 1 rco
H 2 roh 1 aoh
H 1 rh1 2 ach1 3 180.0
H 1 rh2 2 ach2 4 d2
H 1 rh2 2 ach2 4 -d2

rco 1.4
roh 0.95
rh1 1.081
rh2 1.087
aoh 109.5
ach1 107.2
ach2 112.1
d2 120.0

Times are wall-clock seconds for job to run. Gaussian 98 (IBM-RS6000-G98RevA.4) was used on a dedicated IBM RS6000/397 (AIX Version 4.2.1) with 1GB memory.

Level	6-31G*	6-311+G**	cc-pVDZ	aug-cc-pVDZ	cc-pVTZ	aug-cc-pVTZ
HF	19	29	25	52	364	1810
BLYP	38	75	51	119	387	1689
B3LYP	39	74	51	122	433	1924
B3PW91	39	76	51	124	422	1921
MP2FC	27	54	42	122	865	4749
MP2FU	27	57	43	124	877
MP4FC	491	2850	1008	5871	23757
CID	34	158	64	385	2667
CISD	38	181	72	440	2933
CCD	44	215	82	476	2983
QCISD	56	290	107	671	2011
CCSD	654	3037	1183	6362	34224
QCISD(T)	723	4258	1444	8715	44820
CCSD(T)	880	5188	1750	10810	50390
basis functions	38	68	48	82	116	184

For a graph of this table click here

Times for methods in which the basis set is defined as part of the method.

Level	Time
AM1	5
PM3	6
G2	840