Published April 29, 2026
| Version v1.0
Dataset
Open
PIJFOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIJFOD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adma.19940060207 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.827 |
| E(S2) SA-CASSCF / eV | 4.893 |
| E(T1) SA-CASSCF / eV | 2.431 |
| E(T2) SA-CASSCF / eV | 3.443 |
| f(S1) SA-CASSCF | 9.9e-08 |
| f(S2) SA-CASSCF | 1.869055615 |
| E(S1) SC-NEVPT2 / eV | 2.615 |
| E(S2) SC-NEVPT2 / eV | 4.359 |
| E(T1) SC-NEVPT2 / eV | 2.324 |
| E(T2) SC-NEVPT2 / eV | 3.294 |
| f(S1) SC-NEVPT2 | 9e-08 |
| f(S2) SC-NEVPT2 | 0.998883349 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIJFOD |
| SMILES | CCCCC1=C(SC(=C1CCCC)C1=CC=C(S1)C1=CC=C(S1)C1=C(CCCC)C(=C(S1)C1=CC=CS1)CCCC)C1=CC=CS1 |
| InChI | InChI=1S/C40H46S6/c1-5-9-15-27-29(17-11-7-3)39(45-37(27)33-19-13-25-41-33)35-23-21-31(43-35)32-22-24-36(44-32)40-30(18-12-8-4)28(16-10-6-2)38(46-40)34-20-14-26-42-34/h13-14,19-26H,5-12,15-18H2,1-4H3 |
| Molecular Formula | C40 H46 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIJFOD&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* |