Published April 29, 2026
| Version v1.0
Dataset
Open
AXASAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of AXASAU. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811028029 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.934 |
| E(S2) SA-CASSCF / eV | 5.54 |
| E(T1) SA-CASSCF / eV | 3.26 |
| E(T2) SA-CASSCF / eV | 3.808 |
| f(S1) SA-CASSCF | 2.34e-07 |
| f(S2) SA-CASSCF | 0.731151538 |
| E(S1) SC-NEVPT2 / eV | 4.083 |
| E(S2) SC-NEVPT2 / eV | 4.232 |
| E(T1) SC-NEVPT2 / eV | 3.112 |
| E(T2) SC-NEVPT2 / eV | 4.011 |
| f(S1) SC-NEVPT2 | 2.43e-07 |
| f(S2) SC-NEVPT2 | 0.558463207 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AXASAU |
| SMILES | CNC(=S)NN=Cc1ccc(SC)cc1 |
| InChI | InChI=1S/C10H13N3S2/c1-11-10(14)13-12-7-8-3-5-9(15-2)6-4-8/h3-7H,1-2H3,(H2,11,13,14) |
| Molecular Formula | C10 H13 N3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AXASAU&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* |