GW-SOC81

This is a benchmark of G₀W₀ on 81 molecules, introduced in [1], for testing the implementation of G₀W₀ calculations including spin-orbit coupling (SOC). Each molecule has at least one heavy element (Z ≥ 29). For each molecule, the vertical ionization potential (VIP) is computed with the WEST code.

Benchmark summary

The figure below reports the mean absolute error (MAE) in the VIPs with respect to experiment. Values of WEST are taken from [1]. The VIP is computed from the quasiparticle energy of the highest occupied molecular orbital (HOMO), using scalar or fully relativistic pseudopotentials and the PBE or PBE0 exchange-correlation functional. Experimental results are taken from [2].

List of all molecules

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

	name	formula	CAS number	picture
1	silver bromide	AgBr	7785-23-1
2	silver chloride	AgCl	7783-90-6
3	silver iodide	AgI	7783-96-2
4	dialuminum hexabromide	Al2Br6	18898-34-5
5	aluminum bromide	AlBr3	7727-15-3
6	aluminum iodide	AlI3	7784-23-8
7	arsenic tribromide	AsBr3	7784-33-0
8	arsenic trichloride	AsCl3	7784-34-1
9	trifluoroarsine	AsF3	7784-35-2
10	pentafluoroarsorane	AsF5	7784-36-3
11	arsine	AsH3	7784-42-1
12	arsenic triiodide	AsI3	7784-45-4
13	bromine dimer	Br2	7726-95-6
14	bromine monochloride	BrCl	13863-41-7
15	selenoketene	C2H2Se	61134-37-0
16	bromoketene	C2HBrO	78957-22-9
17	selenophene	C4H4Se	288-05-1
18	bis(cyclopentadienyl)ruthenium(II)	(C5H5)2Ru	1287-13-4
19	trifluoroiodomethane	CF3	2314-97-8
20	dimethylcadmium	(CH3)2Cd	506-82-1
21	dimethylmercury	(CH3)2Hg	593-74-8
22	dimethylselenide	(CH3)2Se	593-79-3
23	dimethylzinc	(CH3)2Zn	544-97-8
24	bromomethylmercury	CH3	506-83-2
25	chloromethylmercury	CH3	115-09-3
26	iodomethylmercury	CH3	143-36-2
27	iodomethane	CH3	74-88-4
28	tetraiodomethane	CI4	507-25-5
29	calcium bromide	CaBr2	7789-41-5
30	calcium iodide	CaI2	10102-68-8
31	cadmium bromide	CdBr2	7789-42-6
32	cadmium chloride	CdCl2	10108-64-2
33	cadmium iodide	CdI2	7790-80-9
34	cesium chloride	CsCl	7647-17-8
35	cesium fluoride	CsF	13400-13-0
36	cesium iodide	CsI	7789-17-5
37	copper monofluoride	CuF	13478-41-6
38	mercury(II) chloride	HgCl2	7487-94-7
39	iodine dimer	I2	7553-56-2
40	iodine monobromide	IBr	7789-33-5
41	iodine monochloride	ICl	7790-99-0
42	iodine monofluoride	IF	13873-84-2
43	potassium bromide	KBr	7758-02-3
44	potassium iodide	KI	7681-11-0
45	krypton dimer	Kr2	12596-40-6
46	krypton difluoride	KrF2	13773-81-4
47	lanthanum tribromide	LaBr3	13536-79-3
48	lanthanum trichloride	LaCl3	10099-58-8
49	lithium bromide	LiBr	7550-35-8
50	lithium iodide	LiI	10377-51-2
51	magnesium bromide	MgBr2	7789-48-2
52	magnesium iodide	MgI2	10377-58-9
53	molybdenum hexacarbonyl	Mo(CO)6	13939-06-5
54	sodium bromide	NaBr	7647-15-6
55	sodium iodide	NaI	7681-82-5
56	osmium tetroxide	OsO4	20816-12-0
57	phosphorus tribromide	PBr3	7789-60-8
58	phosphoryl tribromide	POBr3	7789-59-5
59	rubidium bromide	RbBr	7789-39-1
60	rubidium chloride	RbCl	7791-11-9
61	rubidium iodide	RbI	7790-29-6
62	ruthenium tetroxide	RuO4	20427-56-9
63	thionyl dibromide	SOBr2	507-16-4
64	thiophosphoryl tribromide	SPBr3	3931-89-3
65	selenium dichloride	SeCl2	14457-70-6
66	selenium(IV) oxide	SeO2	7446-08-4
67	bromotrifluorosilane	SiBrF3	14049-39-9
68	iodosilane	SiH3	13598-42-0
69	strontium bromide	SrBr2	10476-81-0
70	strontium chloride	SrCl2	10476-85-4
71	strontium iodide	SrI2	10476-86-5
72	strontium oxide	SrO	1314-11-0
73	titanium tetrabromide	TiBr4	7789-68-6
74	titanium tetraiodide	TiI4	7720-83-4
75	zinc bromide	ZnBr2	7699-45-8
76	zinc chloride	ZnCl2	7646-85-7
77	zinc fluoride	ZnF2	7783-49-5
78	zinc iodide	ZnI2	10139-47-6
79	zirconium tetrabromide	ZrBr4	13777-25-8
80	zirconium tetrachloride	ZrCl4	10026-11-6
81	zirconium tetraiodide	ZrI4	13986-26-0

Reference

1. Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, J. Chem. Theory Comput. 12, 3523 (2016).
2. 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.