Published April 29, 2026
| Version v1.0
Dataset
Open
SIMDOI
Description
Excited state energies, ORCA output file and optimised ground state geometry of SIMDOI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807047265 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.079 |
| E(S2) SA-CASSCF / eV | 5.849 |
| E(T1) SA-CASSCF / eV | 2.942 |
| E(T2) SA-CASSCF / eV | 3.145 |
| f(S1) SA-CASSCF | 3.06e-06 |
| f(S2) SA-CASSCF | 0.848813217 |
| E(S1) SC-NEVPT2 / eV | 3.155 |
| E(S2) SC-NEVPT2 / eV | 4.188 |
| E(T1) SC-NEVPT2 / eV | 3.047 |
| E(T2) SC-NEVPT2 / eV | 3.336 |
| f(S1) SC-NEVPT2 | 3.14e-06 |
| f(S2) SC-NEVPT2 | 0.607835425 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SIMDOI |
| SMILES | Cc1cccc(NC(=S)NC(=O)C2=CC=CO2)n1 |
| InChI | InChI=1S/C12H11N3O2S/c1-8-4-2-6-10(13-8)14-12(18)15-11(16)9-5-3-7-17-9/h2-7H,1H3,(H2,13,14,15,16,18) |
| Molecular Formula | C12 H11 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SIMDOI&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* |