Published April 29, 2026
| Version v1.0
Dataset
Open
DOPHOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOPHOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.1 MB)
| Name | Size | Download all |
|---|---|---|
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md5:120091c21771a9f0731c4e8adefc6fb7
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md5:b1afd605718e26c770fe846a6508af42
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1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.200804890 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.452 |
| E(S2) SA-CASSCF / eV | 3.687 |
| E(T1) SA-CASSCF / eV | 1.93 |
| E(T2) SA-CASSCF / eV | 2.347 |
| f(S1) SA-CASSCF | 3.28e-05 |
| f(S2) SA-CASSCF | 0.438177471 |
| E(S1) SC-NEVPT2 / eV | 2.128 |
| E(S2) SC-NEVPT2 / eV | 2.346 |
| E(T1) SC-NEVPT2 / eV | 1.633 |
| E(T2) SC-NEVPT2 / eV | 2.279 |
| f(S1) SC-NEVPT2 | 3.14e-05 |
| f(S2) SC-NEVPT2 | 0.25288301 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOPHOG |
| SMILES | CN1C(=S)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O |
| InChI | InChI=1S/C12H10ClN5OS/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19) |
| Molecular Formula | C12 H10 Cl1 N5 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOPHOG&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* |