Published April 29, 2026
| Version v1.0
Dataset
Open
CARYIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARYIF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201200111 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.988 |
| E(S2) SA-CASSCF / eV | 4.568 |
| E(T1) SA-CASSCF / eV | 2.178 |
| E(T2) SA-CASSCF / eV | 3.538 |
| f(S1) SA-CASSCF | 1.484780637 |
| f(S2) SA-CASSCF | 0.101374548 |
| E(S1) SC-NEVPT2 / eV | 2.604 |
| E(S2) SC-NEVPT2 / eV | 4.2 |
| E(T1) SC-NEVPT2 / eV | 2.055 |
| E(T2) SC-NEVPT2 / eV | 3.465 |
| f(S1) SC-NEVPT2 | 0.969466833 |
| f(S2) SC-NEVPT2 | 0.09320165 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARYIF |
| SMILES | CCN(CC)c1ccc(cc1)C=C(C#N)C(C#N)=C(C#N)C#N |
| InChI | InChI=1S/C18H15N5/c1-3-23(4-2)17-7-5-14(6-8-17)9-15(10-19)18(13-22)16(11-20)12-21/h5-9H,3-4H2,1-2H3 |
| Molecular Formula | C18 H15 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARYIF&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* |