Published April 29, 2026
| Version v1.0
Dataset
Open
AJUFER
Description
Excited state energies, ORCA output file and optimised ground state geometry of AJUFER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(56.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo100966j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.471 |
| E(S2) SA-CASSCF / eV | 6.735 |
| E(T1) SA-CASSCF / eV | 4.064 |
| E(T2) SA-CASSCF / eV | 4.648 |
| f(S1) SA-CASSCF | 0.007629654 |
| f(S2) SA-CASSCF | 0.026561131 |
| E(S1) SC-NEVPT2 / eV | 3.208 |
| E(S2) SC-NEVPT2 / eV | 4.165 |
| E(T1) SC-NEVPT2 / eV | 4.341 |
| E(T2) SC-NEVPT2 / eV | 4.45 |
| f(S1) SC-NEVPT2 | 0.003782593 |
| f(S2) SC-NEVPT2 | 0.016426892 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AJUFER |
| SMILES | COC(=O)C1=CC2N(C1c1ccccc1)c1ccccc1Oc1ccccc21 |
| InChI | InChI=1S/C24H19NO3/c1-27-24(26)18-15-20-17-11-5-7-13-21(17)28-22-14-8-6-12-19(22)25(20)23(18)16-9-3-2-4-10-16/h2-15,20,23H,1H3 |
| Molecular Formula | C24 H19 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AJUFER&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* |