Published April 29, 2026
| Version v1.0
Dataset
Open
MUXGUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUXGUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4900a61a1a3176b082b43b73d4ee9492
|
73.8 MB | Download |
|
md5:a68f7f5f98df7eeb51c0622da823f447
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201000454 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.568 |
| E(S2) SA-CASSCF / eV | 5.321 |
| E(T1) SA-CASSCF / eV | 3.296 |
| E(T2) SA-CASSCF / eV | 4.376 |
| f(S1) SA-CASSCF | 0.02878368 |
| f(S2) SA-CASSCF | 0.061923626 |
| E(S1) SC-NEVPT2 / eV | 4.206 |
| E(S2) SC-NEVPT2 / eV | 4.529 |
| E(T1) SC-NEVPT2 / eV | 3.485 |
| E(T2) SC-NEVPT2 / eV | 4.197 |
| f(S1) SC-NEVPT2 | 0.028541046 |
| f(S2) SC-NEVPT2 | 0.048950167 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUXGUI |
| SMILES | Se =P(c1ccccc1)(c1ccccc1)c1cccc2cccc(Se c3ccccc3)c12 |
| InChI | InChI=1S/C28H21PSe2/c30-29(23-14-4-1-5-15-23,24-16-6-2-7-17-24)26-20-10-12-22-13-11-21-27(28(22)26)31-25-18-8-3-9-19-25/h1-21H |
| Molecular Formula | C28 H21 P1 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUXGUI&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |