Published April 29, 2026
| Version v1.0
Dataset
Open
ALANEH01
Description
Excited state energies, ORCA output file and optimised ground state geometry of ALANEH01. Full dataset available here: BenchmarkSet1500.csv.
Files
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(30.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201201330 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.714 |
| E(S2) SA-CASSCF / eV | 5.482 |
| E(T1) SA-CASSCF / eV | 3.333 |
| E(T2) SA-CASSCF / eV | 3.904 |
| f(S1) SA-CASSCF | 0.107085197 |
| f(S2) SA-CASSCF | 0.086530028 |
| E(S1) SC-NEVPT2 / eV | 2.762 |
| E(S2) SC-NEVPT2 / eV | 3.06 |
| E(T1) SC-NEVPT2 / eV | 2.78 |
| E(T2) SC-NEVPT2 / eV | 3.118 |
| f(S1) SC-NEVPT2 | 0.069522112 |
| f(S2) SC-NEVPT2 | 0.043601432 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ALANEH01 |
| SMILES | OC(=O)CNC(=O)C1=CSC(S1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C11H9NO3S6/c13-6(14)3-12-7(15)5-4-18-10(19-5)11-20-8-9(21-11)17-2-1-16-8/h4H,1-3H2,(H,12,15)(H,13,14) |
| Molecular Formula | C11 H9 N1 O3 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ALANEH01&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* |