Published April 29, 2026
| Version v1.0
Dataset
Open
IGIBEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of IGIBEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(75.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:77257ebcd43449d74dfd641077f2c3a5
|
75.6 MB | Download |
|
md5:051e54256bb932f5d75b04e3ed633dfb
|
2.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5RA04568A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.596 |
| E(S2) SA-CASSCF / eV | 5.546 |
| E(T1) SA-CASSCF / eV | 3.61 |
| E(T2) SA-CASSCF / eV | 3.97 |
| f(S1) SA-CASSCF | 0.018098292 |
| f(S2) SA-CASSCF | 0.191986825 |
| E(S1) SC-NEVPT2 / eV | 2.93 |
| E(S2) SC-NEVPT2 / eV | 3.4 |
| E(T1) SC-NEVPT2 / eV | 2.836 |
| E(T2) SC-NEVPT2 / eV | 3.312 |
| f(S1) SC-NEVPT2 | 0.011537652 |
| f(S2) SC-NEVPT2 | 0.117700421 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IGIBEH |
| SMILES | CC(=O)OCC1(COC(C)=O)CC2SC3=C(SC2C1)SC(S3)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C19H20O4S8/c1-9(20)22-7-19(8-23-10(2)21)5-11-12(6-19)27-16-15(26-11)30-18(31-16)17-28-13-14(29-17)25-4-3-24-13/h11-12H,3-8H2,1-2H3 |
| Molecular Formula | C19 H20 O4 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IGIBEH&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* |