Published April 29, 2026
| Version v1.0
Dataset
Open
IGIBAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of IGIBAD. Full dataset available here: BenchmarkSet1500.csv.
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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 | 5.414 |
| E(S2) SA-CASSCF / eV | 6.433 |
| E(T1) SA-CASSCF / eV | 3.556 |
| E(T2) SA-CASSCF / eV | 3.588 |
| f(S1) SA-CASSCF | 0.000606653 |
| f(S2) SA-CASSCF | 0.048423552 |
| E(S1) SC-NEVPT2 / eV | 2.749 |
| E(S2) SC-NEVPT2 / eV | 4.905 |
| E(T1) SC-NEVPT2 / eV | 3.388 |
| E(T2) SC-NEVPT2 / eV | 3.633 |
| f(S1) SC-NEVPT2 | 0.000308061 |
| f(S2) SC-NEVPT2 | 0.036922774 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IGIBAD |
| SMILES | OCC1(CO)CC2SC3=C(SC2C1)SC(S3)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C15H16O2S8/c16-5-15(6-17)3-7-8(4-15)21-12-11(20-7)24-14(25-12)13-22-9-10(23-13)19-2-1-18-9/h7-8,16-17H,1-6H2 |
| Molecular Formula | C15 H16 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IGIBAD&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* |