GW100

This is a benchmark of G₀W₀ on 100 molecules, introduced in [1]. For each molecule, the vertical ionization potential (VIP) and the vertical electron affinity (VEA) are computed with the WEST code. Results are compared with corresponding values obtained using other implementations of the G₀W₀ method and other codes (see list below).

List of codes included in this benchmark:

code	description	license
FHI-aims	LO, AE	AC
TURBOMOLE	LO, PSP, AE	C
BerkeleyGW	AE, PSP, PW, LO, RS	BO
VASP	PSP, PW	C
WEST	PSP, PW	GO

Description legend

• AE: All electron
• LO: Localized orbitals
• PSP: Pseudopotentials
• PW: Plane waves
• RS: Real space

License legend

• A: Academic
• B: BSD
• C: Commercial
• G: GPL
• O: Open source

Benchmark summary

The figure below reports the mean absolute error (MAE) in the VIPs or VEAs with respect to experiment. Values of WEST are taken from [1]. Values of FHI-aims and TURBOMOLE are taken from [2]. Values of VASP are taken from [3]. The VIP is computed from the quasiparticle energy of the highest occupied molecular orbital (HOMO). The VEA is computed from the quasiparticle energy of the lowest unoccupied molecular orbital (LUMO). Experimental results are taken from [4].

List of all molecules

Click the molecule name to see the dielectric screening, spectral function, VIP, and VEA computed with the WEST code.

	name	formula	CAS number	picture
1	ethylbenzene	C8H10	100-41-4
2	ozone	O3	10028-15-6
3	boron nitride	BN	10043-11-5
4	butane	C4H10	106-97-8
5	toluene	C7H8	108-88-3
6	phenol	C6H6O	108-95-2
7	pyridine	C5H5N	110-86-1
8	tetracarbon	C4	12184-80-4
9	diphosphorous	P2	12185-09-0
10	silver dimer	Ag2	12187-06-3
11	copper dimer	Cu2	12190-70-4
12	carbon dioxide	CO2	124-38-9
13	beryllium monoxide	BeO	1304-56-9
14	magnesium monoxide	MgO	1309-48-4
15	borane	BH3	13283-31-3
16	dihydrogen	H2	1333-74-0
17	boron monofluoride	BF	13768-60-0
18	lithium dimer	Li2	14452-59-6
19	pentasilane	Si5H12	14868-53-2
20	disilane	Si2H6	1590-87-0
21	carbon monoxide selenide	COSe	1603-84-5
22	gallium monochloride	GaCl	17108-85-9
23	phosphorus nitride	PN	17739-47-8
24	diborane	B2H6	19287-45-7
25	diarsenic	As2	23878-46-8
26	sodium dimer	Na2	25681-79-2
27	potassium dimer	K2	25681-80-5
28	rubidium dimer	Rb2	25681-81-6
29	hydrazine	N2H4	302-01-2
30	hexafluorobenzene	C6F6	392-56-3
31	sodium tetramer	Na4	39297-86-4
32	sodium hexamer	Na6	39297-88-6
33	carbon monoxide sulfide	COS	463-58-1
34	formaldehyde	H2CO	50-00-0
35	carbon tetraiodide	CI4	507-25-5
36	cyclopentadiene	C5H6	542-92-7
37	copper monocyanide	CuCN	544-92-3
38	carbon tetrabromide	CBr4	558-13-4
39	carbon tetrachloride	CCl4	56-23-5
40	urea	CH4N2O	57-13-6
41	bromoethylene	C2H3Br	593-60-2
42	iodoethylene	C2H3I	593-66-8
43	diethylether	(C2H5)2O	60-29-7
44	aniline	C6H5NH2	62-53-3
45	cyclooctadiene	C8H8	629-20-9
46	carbon monoxide	CO	630-08-0
47	ethanol	CH3CH2OH	64-17-5
48	formic acid	HCOOH	64-18-6
49	thymine	C5H6N2O2	65-71-4
50	uracil	C4H4N2O2	66-22-8
51	methanol	CH3OH	67-56-1
52	cytosine	C4H5N3O	71-30-7
53	benzene	C6H6	71-43-2
54	adenine	C5H5N5	73-24-5
55	guanine	C5H5N5O	73-40-5
56	methane	CH4	74-82-8
57	ethane	C2H6	74-84-0
58	ethylene	C2H4	74-85-1
59	acetylene	C2H2	74-86-2
60	hydrogen cyanide	HCN	74-90-8
61	propane	C3H8	74-98-6
62	krypton	Kr	7439-90-9
63	neon	Ne	7440-01-9
64	argon	Ar	7440-37-1
65	helium	He	7440-59-7
66	xenon	Xe	7440-63-3
67	sulfur dioxide	SO2	7446-09-5
68	chloroethylene	C2H3Cl	75-01-4
69	fluoroethylene	C2H3F	75-02-5
70	acetaldehyde	CH3CHO	75-07-0
71	carbon disulfide	CS2	75-15-0
72	cyclopropane	C3H6	75-19-4
73	carbon tetrafluoride	CF4	75-73-0
74	diiodide	I2	7553-56-2
75	lithium monohydride	LiH	7580-67-8
76	hydrogen chloride	HCl	7647-01-0
77	sodium monochloride	NaCl	7647-14-5
78	hydrogen fluoride	HF	7664-39-3
79	ammonia	NH3	7664-41-7
80	potassium monohydride	KH	7693-26-7
81	hydrogen peroxide	H2O2	7722-84-1
82	dibromide	Br2	7726-95-6
83	dinitrogen	N2	7727-37-9
84	water	H2O	7732-18-5
85	potassium monobromide	BrK	7758-02-3
86	difluoride	F2	7782-41-4
87	dichloride	Cl2	7782-50-5
88	germane	GeH4	7782-65-2
89	hydrazoic acid	HN3	7782-79-8
90	hydrogen sulfide	SH2	7783-06-4
91	magnesium difluoride	MgF2	7783-40-6
92	sulfur tetrafluoride	SF4	7783-60-0
93	titanium tetrafluoride	TiF4	7783-63-3
94	aluminum trifluoride	AlF3	7784-18-1
95	aluminum triiodide	AlI3	7784-23-8
96	arsine	AsH3	7784-42-1
97	magnesium dichloride	MgCl2	7786-30-3
98	lithium monofluoride	LiF	7789-24-4
99	phosphine	PH3	7803-51-2
100	silane	SiH4	7803-62-5

References

1. GW100: Benchmarking G₀W₀ for Molecular Systems, M.J. van Setten et al., J. Chem. Theory Comput. 11, 5665 (2015).
2. GW100: A Plane Wave Perspective for Small Molecules, E. Maggio et al., J. Chem. Theory Comput. 13, 635 (2017).
3. GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code, M. Govoni, and G. Galli, J. Chem. Theory Comput. 18, 1895 (2018).
4. P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899.