Published April 29, 2026
| Version v1.0
Dataset
Open
LEXBAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEXBAR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(72.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4f4d07ed8a6025f65ab5e7862fbae601
|
72.3 MB | Download |
|
md5:0db3c6813db516f2843151d1fd57f5cf
|
2.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.199413791 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.18 |
| E(S2) SA-CASSCF / eV | 6.651 |
| E(T1) SA-CASSCF / eV | 3.589 |
| E(T2) SA-CASSCF / eV | 3.852 |
| f(S1) SA-CASSCF | 0.000200633 |
| f(S2) SA-CASSCF | 0.103831987 |
| E(S1) SC-NEVPT2 / eV | 2.635 |
| E(S2) SC-NEVPT2 / eV | 4.528 |
| E(T1) SC-NEVPT2 / eV | 3.481 |
| E(T2) SC-NEVPT2 / eV | 3.781 |
| f(S1) SC-NEVPT2 | 0.000102042 |
| f(S2) SC-NEVPT2 | 0.070686077 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEXBAR |
| SMILES | CC1=C2SCCCCCCCCCCCCSC3=C(C)SC(=C(S1)S2)S3 |
| InChI | InChI=1S/C20H30S6/c1-15-17-21-13-11-9-7-5-3-4-6-8-10-12-14-22-18-16(2)24-20(26-18)19(23-15)25-17/h3-14H2,1-2H3 |
| Molecular Formula | C20 H30 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEXBAR&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* |