Published April 29, 2026
| Version v1.0
Dataset
Open
NEQNUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEQNUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(55.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812049707 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.282 |
| E(S2) SA-CASSCF / eV | 4.58 |
| E(T1) SA-CASSCF / eV | 2.906 |
| E(T2) SA-CASSCF / eV | 3.138 |
| f(S1) SA-CASSCF | 5.95e-05 |
| f(S2) SA-CASSCF | 0.972297235 |
| E(S1) SC-NEVPT2 / eV | 3.07 |
| E(S2) SC-NEVPT2 / eV | 3.345 |
| E(T1) SC-NEVPT2 / eV | 2.568 |
| E(T2) SC-NEVPT2 / eV | 3.241 |
| f(S1) SC-NEVPT2 | 6.06e-05 |
| f(S2) SC-NEVPT2 | 0.651795455 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEQNUU |
| SMILES | CCN1C(=O)C(=Cc2cc(OC)c(OC)cc2OC)C(=O)N(CC)C1=S |
| InChI | InChI=1S/C18H22N2O5S/c1-6-19-16(21)12(17(22)20(7-2)18(19)26)8-11-9-14(24-4)15(25-5)10-13(11)23-3/h8-10H,6-7H2,1-5H3 |
| Molecular Formula | C18 H22 N2 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEQNUU&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* |