Published April 29, 2026
| Version v1.0
Dataset
Open
ADRENL
Description
Excited state energies, ORCA output file and optimised ground state geometry of ADRENL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3891/acta.chem.scand.29b-0239 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.008 |
| E(S2) SA-CASSCF / eV | 4.07 |
| E(T1) SA-CASSCF / eV | 1.979 |
| E(T2) SA-CASSCF / eV | 3.377 |
| f(S1) SA-CASSCF | 0.027498657 |
| f(S2) SA-CASSCF | 0.011242262 |
| E(S1) SC-NEVPT2 / eV | 3.536 |
| E(S2) SC-NEVPT2 / eV | 5.337 |
| E(T1) SC-NEVPT2 / eV | 3.227 |
| E(T2) SC-NEVPT2 / eV | 3.493 |
| f(S1) SC-NEVPT2 | 0.048427758 |
| f(S2) SC-NEVPT2 | 0.014742408 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ADRENL |
| SMILES | CNH2+ CC(O)c1ccc(O)c(O- )c1 |
| InChI | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 |
| Molecular Formula | C9 H13 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ADRENL&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* |