Published April 29, 2026
| Version v1.0
Dataset
Open
AJUFAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of AJUFAN. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 6.111 |
| E(S2) SA-CASSCF / eV | 6.273 |
| E(T1) SA-CASSCF / eV | 4.239 |
| E(T2) SA-CASSCF / eV | 4.443 |
| f(S1) SA-CASSCF | 0.010880725 |
| f(S2) SA-CASSCF | 0.015990723 |
| E(S1) SC-NEVPT2 / eV | 3.264 |
| E(S2) SC-NEVPT2 / eV | 5.831 |
| E(T1) SC-NEVPT2 / eV | 4.275 |
| E(T2) SC-NEVPT2 / eV | 4.576 |
| f(S1) SC-NEVPT2 | 0.010382917 |
| f(S2) SC-NEVPT2 | 0.008321141 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AJUFAN |
| SMILES | COC(=O)C1=C(C)C(N2C1c1ccccc1Oc1ccccc21)c1ccccc1 |
| InChI | InChI=1S/C25H21NO3/c1-16-22(25(27)28-2)24-18-12-6-8-14-20(18)29-21-15-9-7-13-19(21)26(24)23(16)17-10-4-3-5-11-17/h3-15,23-24H,1-2H3 |
| Molecular Formula | C25 H21 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AJUFAN&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* |