Published April 29, 2026
| Version v1.0
Dataset
Open
QUBGOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of QUBGOK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-05-S(T)77 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.793 |
| E(S2) SA-CASSCF / eV | 5.294 |
| E(T1) SA-CASSCF / eV | 2.673 |
| E(T2) SA-CASSCF / eV | 2.869 |
| f(S1) SA-CASSCF | 6.28e-05 |
| f(S2) SA-CASSCF | 0.493684378 |
| E(S1) SC-NEVPT2 / eV | 3.089 |
| E(S2) SC-NEVPT2 / eV | 3.912 |
| E(T1) SC-NEVPT2 / eV | 2.999 |
| E(T2) SC-NEVPT2 / eV | 3.184 |
| f(S1) SC-NEVPT2 | 6.94e-05 |
| f(S2) SC-NEVPT2 | 0.364804781 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QUBGOK |
| SMILES | CCOC(=O)N1N=C(OCC)N(C1=Se )c1ccc(C)cc1 |
| InChI | InChI=1S/C14H17N3O3Se/c1-4-19-12-15-17(14(18)20-5-2)13(21)16(12)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 |
| Molecular Formula | C14 H17 N3 O3 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QUBGOK&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* |