Published April 29, 2026
| Version v1.0
Dataset
Open
CAGZES
Description
Excited state energies, ORCA output file and optimised ground state geometry of CAGZES. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(98.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ajoc.201600349 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.623 |
| E(S2) SA-CASSCF / eV | 4.083 |
| E(T1) SA-CASSCF / eV | 3.483 |
| E(T2) SA-CASSCF / eV | 3.909 |
| f(S1) SA-CASSCF | 0.044101814 |
| f(S2) SA-CASSCF | 0.00968185 |
| E(S1) SC-NEVPT2 / eV | 3.452 |
| E(S2) SC-NEVPT2 / eV | 3.99 |
| E(T1) SC-NEVPT2 / eV | 3.359 |
| E(T2) SC-NEVPT2 / eV | 3.568 |
| f(S1) SC-NEVPT2 | 0.042017157 |
| f(S2) SC-NEVPT2 | 0.009461368 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CAGZES |
| SMILES | CCCCCC12N(CCC3=C1Nc1ccccc31)C(=O)C(=C2C(=O)c1ccccc1)CC(=O)OC |
| InChI | InChI=1S/C29H30N2O4/c1-3-4-10-16-29-25(26(33)19-11-6-5-7-12-19)22(18-24(32)35-2)28(34)31(29)17-15-21-20-13-8-9-14-23(20)30-27(21)29/h5-9,11-14,30H,3-4,10,15-18H2,1-2H3 |
| Molecular Formula | C29 H30 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CAGZES&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* |