Published April 29, 2026
| Version v1.0
Dataset
Open
POQJAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of POQJAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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(68.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201402623 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.604 |
| E(S2) SA-CASSCF / eV | 6.225 |
| E(T1) SA-CASSCF / eV | 3.478 |
| E(T2) SA-CASSCF / eV | 3.851 |
| f(S1) SA-CASSCF | 0.25128729 |
| f(S2) SA-CASSCF | 0.150221431 |
| E(S1) SC-NEVPT2 / eV | 2.628 |
| E(S2) SC-NEVPT2 / eV | 4.189 |
| E(T1) SC-NEVPT2 / eV | 3.295 |
| E(T2) SC-NEVPT2 / eV | 3.918 |
| f(S1) SC-NEVPT2 | 0.187816315 |
| f(S2) SC-NEVPT2 | 0.063425993 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POQJAI |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1SC2=CN(C=C2S1)c1ccc(C=O)cc1 |
| InChI | InChI=1S/C21H21NOS6/c1-3-9-24-18-19(25-10-4-2)29-21(28-18)20-26-16-11-22(12-17(16)27-20)15-7-5-14(13-23)6-8-15/h5-8,11-13H,3-4,9-10H2,1-2H3 |
| Molecular Formula | C21 H21 N1 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POQJAI&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* |