Borane
| name | borane |
|---|---|
| formula | BH3 |
| CAS number | 13283-31-3 |
Dielectric screening
Eigenvalues of the symmetrized irreducible polarizability for borane, BH3, computed in WEST by iterative diagonalization, using the PBE functional.
Spectral function
The G0W0 HOMO spectral function of borane, BH3, computed in WEST with full frequency integration, using the PBE functional.
Vertical ionization potential (G0W0@PBE)
| software | basis set | extrapolation | core electrons | self-energy | QP eq. solver | VIP [eV] | ref. |
|---|---|---|---|---|---|---|---|
| FHI-aims | LO | yes | AE | AC | Full | 12.96 | [1] |
| VASP | PW | yes | PSP | AC | Linear | 13.09 | [2] |
| VASP | PW | yes | PSP | AC | Full | 12.95 | [2] |
| WEST | PW | yes | PSP | FF-CD | Linear | 13.080 | [3] |
| WEST | PW | yes | PSP | FF-CD | Full | 12.953 | [3] |
| EXP | 12.03 | [4] |
Vertical electron affinity (G0W0@PBE)
| software | basis set | extrapolation | core electrons | self-energy | QP eq. solver | VEA [eV] | ref. |
|---|---|---|---|---|---|---|---|
| FHI-aims | LO | yes | AE | AC | Full | -0.03 | [1] |
| VASP | PW | yes | PSP | AC | Linear | -0.08 | [2] |
| VASP | PW | yes | PSP | AC | Full | -0.03 | [2] |
| WEST | PW | yes | PSP | FF-CD | Linear | -0.040 | [3] |
| WEST | PW | yes | PSP | FF-CD | Full | -0.008 | [3] |
| EXP | 0.04 | [4] |
Legend
- AE: All electron
- AC: Analytic continuation
- EXP: Experimental value, if marked in parentheses the ionization potential is not vertical
- FF-CD: Full frequency integration with contour deformation
- FF-RA: Full frequency integration along the real axis
- Full: Full solution of the quasiparticle (QP) equation
- Linear: Solution of the linearized quasiparticle (QP) equation
- LO: Localized orbitals
- PSP: Pseudopotential
- PW: Plane waves
References
- GW100: Benchmarking G0W0 for Molecular Systems, M.J. van Setten et al., J. Chem. Theory Comput. 11, 5665 (2015).
- GW100: A Plane Wave Perspective for Small Molecules, E. Maggio et al., J. Chem. Theory Comput. 13, 635 (2017).
- 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).
- 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.