Published April 29, 2026
| Version v1.0
Dataset
Open
MUJDOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUJDOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.2 MB)
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|---|---|---|
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md5:8488205557775aadc4c8a903845623c7
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.6 |
| E(S2) SA-CASSCF / eV | 5.104 |
| E(T1) SA-CASSCF / eV | 3.09 |
| E(T2) SA-CASSCF / eV | 4.584 |
| f(S1) SA-CASSCF | 0.457826026 |
| f(S2) SA-CASSCF | 0.335509279 |
| E(S1) SC-NEVPT2 / eV | 3.906 |
| E(S2) SC-NEVPT2 / eV | 4.487 |
| E(T1) SC-NEVPT2 / eV | 3.231 |
| E(T2) SC-NEVPT2 / eV | 4.171 |
| f(S1) SC-NEVPT2 | 0.388787015 |
| f(S2) SC-NEVPT2 | 0.294946267 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUJDOK |
| SMILES | O=C(c1ccncc1)C1=C(O- )O+ =C2C=CC=CN12 |
| InChI | InChI=1S/C13H8N2O3/c16-12(9-4-6-14-7-5-9)11-13(17)18-10-3-1-2-8-15(10)11/h1-8H |
| Molecular Formula | C13 H8 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUJDOK&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* |