Published April 29, 2026
| Version v1.0
Dataset
Open
ANUYEO
Description
Excited state energies, ORCA output file and optimised ground state geometry of ANUYEO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja1044665 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.655 |
| E(S2) SA-CASSCF / eV | 5.853 |
| E(T1) SA-CASSCF / eV | 2.953 |
| E(T2) SA-CASSCF / eV | 3.36 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 1.143220171 |
| E(S1) SC-NEVPT2 / eV | 3.529 |
| E(S2) SC-NEVPT2 / eV | 4.955 |
| E(T1) SC-NEVPT2 / eV | 2.795 |
| E(T2) SC-NEVPT2 / eV | 3.405 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.689379565 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ANUYEO |
| SMILES | CCCCOc1ccc(cc1)C=C(C#N)c1ccc(cc1)C(=Cc1ccc(OCCCC)cc1)C#N |
| InChI | InChI=1S/C32H32N2O2/c1-3-5-19-35-31-15-7-25(8-16-31)21-29(23-33)27-11-13-28(14-12-27)30(24-34)22-26-9-17-32(18-10-26)36-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3 |
| Molecular Formula | C32 H32 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ANUYEO&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* |