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Computational data from the paper entitled "Water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts" by Estefanía Fernández Villanueva*, Pablo Germán Lustemberg, Minjie Zhao, Jose Soriano, Patricia Concepción, M. Verónica Ganduglia-Pirovano*.

The calculations were carried out using the slab−supercell approach, with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version 6.3.0).
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The data is divided into two folders:

- "Main": Contains the structures reported in the main text.
- "SI": Contains the structures reported in the Supporting Information.

Subsequent folders are named according to the specific Figure ("FigS1", for instance), section ("a", "b", etc) and name of the structure (for example, "FS"). All folders contain the INCAR, CONTCAR, KPOINTS and OUTCAR vasp files for the optimization calculation of the specific structure.

List of structures:

(Main)
Fig1/a
Fig1/b
Fig1/c/Bidentate
Fig1/c/Monodentate
Fig2/a
Fig2/b/IS
Fig2/b/TS
Fig2/b/FS
Fig2/c/Bidentate
Fig2/c/Monodentate
Fig3/1
Fig3/2
Fig3/3
Fig3/4
Fig3/5
Fig3/6
Fig3/7
Fig3/8
Fig3/9
Fig3/10
Fig3/11
Fig3/12
Fig3/13

(SI)
FigS1/a
FigS1/b
FigS1/c
FigS1/d
FigS2/a/S1
FigS2/a/S2
FigS2/a/S3
FigS2/a/S4
FigS2/a/S5
FigS2/a/S6
FigS2/a/S7
FigS2/a/S8
FigS2/b/S9
FigS2/b/S10
FigS2/b/S11
FigS2/b/S12
FigS2/b/S13
FigS2/b/S14
FigS2/b/S15
FigS2/b/S16
FigS2/b/S17
FigS2/b/S18
FigS2/b/S19
FigS2/b/S20
FigS2/c/S21
FigS2/c/S22
FigS2/c/S23
FigS2/c/S24
FigS2/c/S25
FigS2/c/S26
FigS2/c/S27
FigS2/c/S28
FigS2/c/S29
FigS3/a/S30
FigS3/a/S31
FigS3/a/S32
FigS3/a/S33
FigS3/a/S34
FigS3/b/S35
FigS3/b/S36
FigS3/b/S37
FigS3/b/S38
FigS3/b/S39
FigS3/b/S40
FigS3/b/S41
FigS3/c/S42
FigS3/c/S43
FigS3/c/S44
FigS3/c/S45
FigS3/c/S46
FigS3/c/S47
FigS3/c/S48
FigS4/a/S49
FigS4/a/S50
FigS4/a/S51
FigS4/b/S52
FigS4/b/S53
FigS4/b/S54
FigS4/b/S55
FigS4/c/S56
FigS4/c/S57
FigS4/c/S58
FigS4/d/S59
FigS4/d/S60
FigS4/d/S61
FigS4/d/S62
FigS8/a/S63
FigS8/a/S64
FigS8/a/S65
FigS8/a/S66
FigS8/a/S67
FigS8/a/S68
FigS8/a/S69
FigS8/b/S70
FigS8/b/S71
FigS9/Cu5_MgO(100)
FigS9/Cu5_MgO(100)-1Mg
FigS10/Spillover_FS
FigS11/S72
FigS11/S73
FigS11/S74
FigS11/S75
FigS11/S76
FigS12/FS
FigS12/TS
FigS14/S77
FigS14/S78
FigS14/S79
FigS14/S80
FigS14/S81
FigS15/S82
FigS15/S83
FigS15/S84
FigS16/S85
FigS17/S86
FigS18/S87
FigS18/S88
FigS19/S89
FigS19/S90