Published April 29, 2026
| Version v1.0
Dataset
Open
ALAHEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of ALAHEC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/zkri-2015-1902 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.223 |
| E(S2) SA-CASSCF / eV | 6.221 |
| E(T1) SA-CASSCF / eV | 2.718 |
| E(T2) SA-CASSCF / eV | 3.773 |
| f(S1) SA-CASSCF | 0.081692107 |
| f(S2) SA-CASSCF | 0.632018792 |
| E(S1) SC-NEVPT2 / eV | 3.902 |
| E(S2) SC-NEVPT2 / eV | 5.075 |
| E(T1) SC-NEVPT2 / eV | 2.92 |
| E(T2) SC-NEVPT2 / eV | 3.987 |
| f(S1) SC-NEVPT2 | 0.07938538 |
| f(S2) SC-NEVPT2 | 0.396425224 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ALAHEC |
| SMILES | CN(N=CC1=CC=C(S1)N(=O)=O)C(=O)CC1=CC=CS1 |
| InChI | InChI=1S/C12H11N3O3S2/c1-14(11(16)7-9-3-2-6-19-9)13-8-10-4-5-12(20-10)15(17)18/h2-6,8H,7H2,1H3 |
| Molecular Formula | C12 H11 N3 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ALAHEC&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* |