Published April 29, 2026
| Version v1.0
Dataset
Open
COLDEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of COLDEM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(18.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.198407171 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.336 |
| E(S2) SA-CASSCF / eV | 3.175 |
| E(T1) SA-CASSCF / eV | 2.286 |
| E(T2) SA-CASSCF / eV | 2.289 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 3e-09 |
| E(S1) SC-NEVPT2 / eV | 1.94 |
| E(S2) SC-NEVPT2 / eV | 2.517 |
| E(T1) SC-NEVPT2 / eV | 2.05 |
| E(T2) SC-NEVPT2 / eV | 2.179 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 3e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COLDEM |
| SMILES | C1=CC2=C3C(=CC4=C3C(=C2)C=CC=C4)C=C1 |
| InChI | InChI=1S/C16H10/c1-2-6-12-10-14-8-4-3-7-13-9-11(5-1)15(12)16(13)14/h1-10H |
| Molecular Formula | C16 H10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COLDEM&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* |