Published April 29, 2026
| Version v1.0
Dataset
Open
DILSEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of DILSEY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg401161d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.633 |
| E(S2) SA-CASSCF / eV | 5.538 |
| E(T1) SA-CASSCF / eV | 4.08 |
| E(T2) SA-CASSCF / eV | 4.285 |
| f(S1) SA-CASSCF | 0.000130532 |
| f(S2) SA-CASSCF | 0.002340696 |
| E(S1) SC-NEVPT2 / eV | 3.293 |
| E(S2) SC-NEVPT2 / eV | 4.244 |
| E(T1) SC-NEVPT2 / eV | 3.063 |
| E(T2) SC-NEVPT2 / eV | 3.837 |
| f(S1) SC-NEVPT2 | 9.28e-05 |
| f(S2) SC-NEVPT2 | 0.001793523 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DILSEY |
| SMILES | CNH+ (C)CCNC1=C(O- )C(=O)C1=O |
| InChI | InChI=1S/C8H12N2O3/c1-10(2)4-3-9-5-6(11)8(13)7(5)12/h9,11H,3-4H2,1-2H3 |
| Molecular Formula | C8 H12 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DILSEY&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* |