Published April 29, 2026
| Version v1.0
Dataset
Open
DIBDUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIBDUP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccz2mvh (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.795 |
| E(S2) SA-CASSCF / eV | 5.976 |
| E(T1) SA-CASSCF / eV | 3.295 |
| E(T2) SA-CASSCF / eV | 4.311 |
| f(S1) SA-CASSCF | 0.078033857 |
| f(S2) SA-CASSCF | 0.012636959 |
| E(S1) SC-NEVPT2 / eV | 4.056 |
| E(S2) SC-NEVPT2 / eV | 4.121 |
| E(T1) SC-NEVPT2 / eV | 3.207 |
| E(T2) SC-NEVPT2 / eV | 3.784 |
| f(S1) SC-NEVPT2 | 0.054617594 |
| f(S2) SC-NEVPT2 | 0.008714841 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIBDUP |
| SMILES | COCCOCCN1c2ccccc2c2cc(ccc12)C=NNC(N)=S |
| InChI | InChI=1S/C19H22N4O2S/c1-24-10-11-25-9-8-23-17-5-3-2-4-15(17)16-12-14(6-7-18(16)23)13-21-22-19(20)26/h2-7,12-13H,8-11H2,1H3,(H3,20,22,26) |
| Molecular Formula | C19 H22 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIBDUP&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* |