Published April 29, 2026
| Version v1.0
Dataset
Open
AFAZEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of AFAZEM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270102003025 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.164 |
| E(S2) SA-CASSCF / eV | 5.604 |
| E(T1) SA-CASSCF / eV | 4.587 |
| E(T2) SA-CASSCF / eV | 5.094 |
| f(S1) SA-CASSCF | 0.001781671 |
| f(S2) SA-CASSCF | 4.55e-05 |
| E(S1) SC-NEVPT2 / eV | 5.761 |
| E(S2) SC-NEVPT2 / eV | 6.111 |
| E(T1) SC-NEVPT2 / eV | 4.292 |
| E(T2) SC-NEVPT2 / eV | 4.786 |
| f(S1) SC-NEVPT2 | 0.001987842 |
| f(S2) SC-NEVPT2 | 4.96e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AFAZEM |
| SMILES | NH3+ c1ccc(cc1)S(=O)(=O)O- |
| InChI | InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) |
| Molecular Formula | C6 H7 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AFAZEM&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* |