G2-1 database

Codes precision estimated for PBE exchange-correlation functional on the database of molecular systems from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm Single-point energy calculations performed at “MP2(full)/6-31G* geometries”.

Energies in eV, geometries in Angstrom.

GPAW

Calculated with: gpaw/test/big/g2_1/pbe_gpaw_nrel.agts.py.

Fixed geometries

Atomization energies on single-point energy calculations vs http://www.nwchem-sw.org

#molecule

Ea

error

% error

LiH

2.311

-0.003

-0.13

BeH

2.397

-0.009

-0.36

CH

3.667

-0.003

-0.09

CH2_s3B1d

8.418

-0.011

-0.13

CH2_s1A1d

7.753

-0.002

-0.03

CH3

13.428

-0.011

-0.09

CH4

18.202

-0.010

-0.05

NH

3.833

-0.005

-0.13

NH2

8.181

-0.003

-0.03

NH3

13.100

0.000

0.00

OH

4.768

-0.001

-0.02

H2O

10.163

-0.002

-0.02

HF

6.147

-0.017

-0.27

SiH2_s1A1d

6.392

-0.021

-0.32

SiH2_s3B1d

5.689

-0.024

-0.41

SiH3

9.620

-0.031

-0.32

SiH4

13.561

-0.039

-0.29

PH2

6.683

-0.018

-0.27

PH3

10.342

-0.026

-0.25

SH2

7.885

-0.014

-0.17

HCl

4.610

-0.010

-0.21

Li2

0.859

-0.007

-0.84

LiF

5.965

-0.043

-0.72

C2H2

17.972

-0.010

-0.06

C2H4

24.773

-0.009

-0.04

C2H6

31.066

-0.011

-0.04

CN

8.486

0.008

0.10

HCN

14.136

0.009

0.06

CO

11.650

0.003

0.03

HCO

12.804

0.009

0.07

H2CO

16.737

0.011

0.07

CH3OH

22.552

0.003

0.01

N2

10.545

0.032

0.30

N2H4

19.666

0.014

0.07

NO

7.481

0.029

0.39

O2

6.242

0.037

0.59

H2O2

12.260

0.023

0.19

F2

2.308

0.021

0.92

CO2

18.052

0.016

0.09

Na2

0.761

-0.001

-0.17

Si2

3.515

-0.011

-0.31

P2

5.242

-0.026

-0.49

S2

4.994

-0.005

-0.11

Cl2

2.845

-0.005

-0.17

NaCl

4.115

0.024

0.59

SiO

8.444

-0.068

-0.80

CS

7.786

-0.001

-0.01

SO

6.126

0.011

0.18

ClO

3.527

0.008

0.24

ClF

3.135

-0.001

-0.03

Si2H6

22.500

-0.064

-0.28

CH3Cl

17.332

-0.010

-0.06

CH3SH

20.725

-0.016

-0.08

HOCl

7.614

0.004

0.05

SO2

12.174

0.026

0.21

#np.mean

-0.005

N/A

N/A

#np.std

0.020

N/A

N/A

#np.max

0.068:(SiO)

N/A

N/A

#np.min

0.000:(NH3)

N/A

N/A

../_images/pbe_gpaw_nrel_ea_vs.png

Relaxed geometries

Atomization energies on relaxed geometries vs http://www.nwchem-sw.org

#molecule

Ea

error

% error

LiH

2.314

-0.004

-0.17

BeH

2.397

-0.008

-0.34

CH

3.671

-0.003

-0.07

CH2_s3B1d

8.427

-0.010

-0.12

CH2_s1A1d

7.760

-0.001

-0.01

CH3

13.432

-0.010

-0.07

CH4

18.207

-0.008

-0.04

NH

3.835

-0.005

-0.14

NH2

8.184

-0.002

-0.03

NH3

13.103

0.002

0.02

OH

4.769

0.000

0.01

H2O

10.165

0.000

0.00

HF

6.148

-0.016

-0.26

SiH2_s1A1d

6.401

-0.019

-0.29

SiH2_s3B1d

5.695

-0.022

-0.38

SiH3

9.626

-0.029

-0.30

SiH4

13.567

-0.037

-0.27

PH2

6.691

-0.017

-0.25

PH3

10.358

-0.023

-0.23

SH2

7.892

-0.012

-0.15

HCl

4.612

-0.009

-0.19

Li2

0.860

-0.008

-0.87

LiF

5.979

-0.031

-0.51

C2H2

17.979

-0.009

-0.05

C2H4

24.779

-0.006

-0.02

C2H6

31.074

-0.007

-0.02

CN

8.576

0.014

0.16

HCN

14.157

0.009

0.06

CO

11.661

0.002

0.02

HCO

12.811

0.010

0.08

H2CO

16.749

0.013

0.08

CH3OH

22.559

0.006

0.03

N2

10.596

0.031

0.30

N2H4

19.673

0.017

0.09

NO

7.494

0.032

0.43

O2

6.269

0.037

0.60

H2O2

12.268

0.027

0.22

F2

2.308

0.021

0.90

CO2

18.061

0.018

0.10

Na2

0.764

-0.001

-0.13

Si2

3.520

-0.010

-0.28

P2

5.253

-0.028

-0.53

S2

4.995

-0.005

-0.11

Cl2

2.846

-0.005

-0.18

NaCl

4.116

0.024

0.58

SiO

8.447

-0.072

-0.85

CS

7.788

0.000

0.00

SO

6.137

0.011

0.18

ClO

3.538

0.008

0.21

ClF

3.136

-0.001

-0.04

Si2H6

22.509

-0.060

-0.27

CH3Cl

17.338

-0.008

-0.05

CH3SH

20.732

-0.014

-0.07

HOCl

7.616

0.005

0.06

SO2

12.203

0.025

0.20

#np.mean

-0.003

N/A

N/A

#np.std

0.020

N/A

N/A

#np.max

0.072:(SiO)

N/A

N/A

#np.min

0.000:(H2O)

N/A

N/A

Optimized distance between the first and last atom in the given molecule vs http://www.nwchem-sw.org

#molecule

R

error

% error

LiH

1.611

0.005

0.33

BeH

1.358

0.003

0.23

CH

1.137

0.001

0.12

CH2_s3B1d

1.086

0.001

0.11

CH2_s1A1d

1.123

0.001

0.12

CH3

1.087

0.001

0.10

CH4

1.097

0.001

0.11

NH

1.051

0.002

0.15

NH2

1.037

0.001

0.14

NH3

1.022

0.001

0.12

OH

0.985

0.002

0.25

H2O

0.972

0.003

0.26

HF

0.935

0.005

0.49

SiH2_s1A1d

1.539

0.002

0.15

SiH2_s3B1d

1.499

0.003

0.20

SiH3

1.497

0.002

0.17

SiH4

1.495

0.003

0.17

PH2

1.437

0.002

0.14

PH3

1.432

0.002

0.12

SH2

1.353

0.001

0.10

HCl

1.290

0.002

0.17

Li2

2.729

0.002

0.07

LiF

1.606

0.028

1.76

C2H2

1.071

0.001

0.12

C2H4

2.121

0.002

0.08

C2H6

2.185

0.001

0.06

CN

1.174

0.001

0.08

HCN

1.076

0.001

0.13

CO

1.138

0.002

0.22

HCO

1.136

0.001

0.08

H2CO

2.037

0.003

0.13

CH3OH

1.104

0.001

0.11

N2

1.103

0.001

0.06

N2H4

1.996

0.001

0.05

NO

1.158

0.001

0.08

O2

1.219

0.001

0.09

H2O2

1.897

0.002

0.08

F2

1.416

0.003

0.20

CO2

1.172

0.002

0.16

Na2

3.086

0.001

0.04

Si2

2.287

0.003

0.12

P2

1.907

0.003

0.18

S2

1.911

0.002

0.10

Cl2

2.007

0.003

0.13

NaCl

2.381

0.005

0.20

SiO

1.537

0.010

0.68

CS

1.546

0.001

0.06

SO

1.504

0.002

0.13

ClO

1.582

0.003

0.20

ClF

1.655

0.005

0.27

Si2H6

3.200

0.010

0.33

CH3Cl

1.094

0.001

0.10

CH3SH

1.096

0.001

0.09

HOCl

1.711

0.003

0.17

SO2

1.455

0.002

0.13

#np.mean

0.003

N/A

N/A

#np.std

0.004

N/A

N/A

#np.max

0.028:(LiF)

N/A

N/A

#np.min

0.001:(N2)

N/A

N/A

NWCHEM

This is the reference data calculated with gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd.agts.py. Gaussian reference results from http://jcp.aip.org/resource/1/jcpsa6/v122/i23/p234102_s1

See gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd_analyse.py and gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd_opt_analyse.py for NWCHEM calculated results.

Relaxed geometries

Atomization energies on relaxed geometries vs Gaussian.

#molecule

Ea

error

% error

LiH

2.318

-0.002

-0.10

BeH

2.406

-0.005

-0.23

CH

3.673

-0.004

-0.10

CH2_s3B1d

8.437

-0.002

-0.02

CH2_s1A1d

7.761

-0.006

-0.07

CH3

13.442

-0.005

-0.04

CH4

18.214

-0.007

-0.04

NH

3.840

-0.002

-0.05

NH2

8.186

-0.005

-0.07

NH3

13.101

-0.008

-0.06

OH

4.769

-0.005

-0.11

H2O

10.165

-0.004

-0.04

HF

6.164

-0.003

-0.04

SiH2_s1A1d

6.420

0.002

0.03

SiH2_s3B1d

5.716

0.001

0.02

SiH3

9.654

0.002

0.02

SiH4

13.604

0.001

0.01

PH2

6.707

0.003

0.05

PH3

10.382

0.005

0.05

SH2

7.904

0.003

0.04

HCl

4.620

0.002

0.05

Li2

0.868

-0.004

-0.41

LiF

6.010

-0.018

-0.30

C2H2

17.988

-0.013

-0.07

C2H4

24.785

-0.015

-0.06

C2H6

31.081

-0.015

-0.05

CN

8.563

-0.010

-0.12

HCN

14.148

-0.011

-0.08

CO

11.659

-0.010

-0.08

HCO

12.801

-0.013

-0.10

H2CO

16.736

-0.015

-0.09

CH3OH

22.553

-0.014

-0.06

N2

10.565

-0.011

-0.11

N2H4

19.655

-0.019

-0.10

NO

7.462

-0.018

-0.25

O2

6.232

-0.013

-0.20

H2O2

12.241

-0.013

-0.11

F2

2.288

-0.010

-0.45

CO2

18.043

-0.018

-0.10

Na2

0.765

-0.020

-2.59

Si2

3.530

-0.000

-0.01

P2

5.281

0.004

0.07

S2

5.001

0.005

0.11

Cl2

2.851

-0.003

-0.10

NaCl

4.092

-0.006

-0.14

SiO

8.519

-0.006

-0.08

CS

7.787

-0.001

-0.01

SO

6.127

-0.001

-0.01

ClO

3.530

-0.004

-0.11

ClF

3.137

-0.007

-0.23

Si2H6

22.569

0.002

0.01

CH3Cl

17.346

-0.009

-0.05

CH3SH

20.746

-0.008

-0.04

HOCl

7.611

-0.008

-0.11

SO2

12.178

0.006

0.05

#np.mean

-0.006

N/A

N/A

#np.std

0.007

N/A

N/A

#np.max

0.020:(Na2)

N/A

N/A

#np.min

0.000:(Si2)

N/A

N/A

Optimized distance between the first and last atom in the given molecule vs Gaussian.

#molecule

R

error

% error

LiH

1.605

0.001

0.09

BeH

1.355

0.002

0.13

CH

1.136

-0.000

-0.02

HCl

1.288

0.000

0.03

Li2

2.727

-0.001

-0.05

LiF

1.577

0.002

0.15

CN

1.173

-0.001

-0.05

CO

1.135

0.000

0.03

N2

1.102

0.000

0.00

O2

1.218

-0.000

-0.02

F2

1.413

0.000

0.02

Na2

3.084

0.008

0.27

Cl2

2.004

0.000

0.01

ClO

1.579

0.002

0.11

ClF

1.650

-0.000

-0.00

#np.mean

0.001

N/A

N/A

#np.std

0.002

N/A

N/A

#np.max

0.008:(Na2)

N/A

N/A

#np.min

0.000:(N2)

N/A

N/A