Published April 29, 2026
| Version v1.0
Dataset
Open
CEHBIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEHBIC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812037397 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.9 |
| E(S2) SA-CASSCF / eV | 5.529 |
| E(T1) SA-CASSCF / eV | 3.223 |
| E(T2) SA-CASSCF / eV | 3.778 |
| f(S1) SA-CASSCF | 7.55e-07 |
| f(S2) SA-CASSCF | 0.757893944 |
| E(S1) SC-NEVPT2 / eV | 4.017 |
| E(S2) SC-NEVPT2 / eV | 4.26 |
| E(T1) SC-NEVPT2 / eV | 3.097 |
| E(T2) SC-NEVPT2 / eV | 3.948 |
| f(S1) SC-NEVPT2 | 7.78e-07 |
| f(S2) SC-NEVPT2 | 0.583920345 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEHBIC |
| SMILES | CNC(=S)NN=CC=Cc1ccccc1 |
| InChI | InChI=1S/C11H13N3S/c1-12-11(15)14-13-9-5-8-10-6-3-2-4-7-10/h2-9H,1H3,(H2,12,14,15) |
| Molecular Formula | C11 H13 N3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEHBIC&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* |