Published April 29, 2026
| Version v1.0
Dataset
Open
NAQHEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAQHEV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s40242-016-5333-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.81 |
| E(S2) SA-CASSCF / eV | 7.895 |
| E(T1) SA-CASSCF / eV | 3.711 |
| E(T2) SA-CASSCF / eV | 4.82 |
| f(S1) SA-CASSCF | 0.000179392 |
| f(S2) SA-CASSCF | 0.019658155 |
| E(S1) SC-NEVPT2 / eV | 5.208 |
| E(S2) SC-NEVPT2 / eV | 7.774 |
| E(T1) SC-NEVPT2 / eV | 4.298 |
| E(T2) SC-NEVPT2 / eV | 4.906 |
| f(S1) SC-NEVPT2 | 0.000194218 |
| f(S2) SC-NEVPT2 | 0.019356076 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAQHEV |
| SMILES | NH3+ C(CC(=O)O- )c1ccc(Br)cc1 |
| InChI | InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13) |
| Molecular Formula | C9 H10 Br1 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAQHEV&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* |