Published April 29, 2026
| Version v1.0
Dataset
Open
CIDSAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIDSAM. Full dataset available here: BenchmarkSet1500.csv.
Files
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(49.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1038/s41557-018-0067-y (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.969 |
| E(S2) SA-CASSCF / eV | 5.283 |
| E(T1) SA-CASSCF / eV | 2.773 |
| E(T2) SA-CASSCF / eV | 3.446 |
| f(S1) SA-CASSCF | 0.00011546 |
| f(S2) SA-CASSCF | 2.2e-06 |
| E(S1) SC-NEVPT2 / eV | 4.088 |
| E(S2) SC-NEVPT2 / eV | 4.812 |
| E(T1) SC-NEVPT2 / eV | 2.632 |
| E(T2) SC-NEVPT2 / eV | 3.452 |
| f(S1) SC-NEVPT2 | 9.5e-05 |
| f(S2) SC-NEVPT2 | 2.01e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIDSAM |
| SMILES | BrC(Br)=C(C#CC#CC(C#Cc1ccccc1)=C(Br)Br)C#Cc1ccccc1 |
| InChI | InChI=1S/C24H10Br4/c25-23(26)21(17-15-19-9-3-1-4-10-19)13-7-8-14-22(24(27)28)18-16-20-11-5-2-6-12-20/h1-6,9-12H |
| Molecular Formula | C24 H10 Br4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIDSAM&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* |