Published April 29, 2026
| Version v1.0
Dataset
Open
NOGGUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOGGUL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270197019902 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.233 |
| E(S2) SA-CASSCF / eV | 5.615 |
| E(T1) SA-CASSCF / eV | 3.311 |
| E(T2) SA-CASSCF / eV | 4.255 |
| f(S1) SA-CASSCF | 0.149447923 |
| f(S2) SA-CASSCF | 1.510335007 |
| E(S1) SC-NEVPT2 / eV | 3.558 |
| E(S2) SC-NEVPT2 / eV | 4.66 |
| E(T1) SC-NEVPT2 / eV | 2.889 |
| E(T2) SC-NEVPT2 / eV | 3.649 |
| f(S1) SC-NEVPT2 | 0.133091314 |
| f(S2) SC-NEVPT2 | 0.956958851 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOGGUL |
| SMILES | COc1cc(C=Cc2ccc(c(OC)c2)N(=O)=O)cc(OC)c1OC |
| InChI | InChI=1S/C18H19NO6/c1-22-15-9-12(7-8-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3 |
| Molecular Formula | C18 H19 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOGGUL&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* |