Published April 29, 2026
| Version v1.0
Dataset
Open
DAHPUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAHPUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827018500659X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.664 |
| E(S2) SA-CASSCF / eV | 4.074 |
| E(T1) SA-CASSCF / eV | 1.746 |
| E(T2) SA-CASSCF / eV | 3.687 |
| f(S1) SA-CASSCF | 2.078342176 |
| f(S2) SA-CASSCF | 5.01e-07 |
| E(S1) SC-NEVPT2 / eV | 2.549 |
| E(S2) SC-NEVPT2 / eV | 3.157 |
| E(T1) SC-NEVPT2 / eV | 1.424 |
| E(T2) SC-NEVPT2 / eV | 3.225 |
| f(S1) SC-NEVPT2 | 1.445920752 |
| f(S2) SC-NEVPT2 | 3.89e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAHPUX |
| SMILES | S1c2ccccc2N=C2C=C3Sc4ccccc4N=C3C=C12 |
| InChI | InChI=1S/C18H10N2S2/c1-3-7-15-11(5-1)19-13-9-18-14(10-17(13)21-15)20-12-6-2-4-8-16(12)22-18/h1-10H |
| Molecular Formula | C18 H10 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAHPUX&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* |