Published April 29, 2026
| Version v1.0
Dataset
Open
AJUDOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of AJUDOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(75.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d10a8ab64597df78d35d6d173addb2f5
|
75.9 MB | Download |
|
md5:aa1e63364f137db9aed03fa1de82432b
|
2.6 kB | Download |
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 | 4.987 |
| E(S2) SA-CASSCF / eV | 6.157 |
| E(T1) SA-CASSCF / eV | 4.434 |
| E(T2) SA-CASSCF / eV | 4.924 |
| f(S1) SA-CASSCF | 0.023043044 |
| f(S2) SA-CASSCF | 0.001664858 |
| E(S1) SC-NEVPT2 / eV | 3.279 |
| E(S2) SC-NEVPT2 / eV | 5.843 |
| E(T1) SC-NEVPT2 / eV | 3.266 |
| E(T2) SC-NEVPT2 / eV | 4.445 |
| f(S1) SC-NEVPT2 | 0.015151055 |
| f(S2) SC-NEVPT2 | 0.001579918 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AJUDOZ |
| SMILES | COC(=O)C1=C(C2N(C1c1ccccc1Br)c1ccccc1Oc1ccccc21)C(=O)OC |
| InChI | InChI=1S/C26H20BrNO5/c1-31-25(29)21-22(26(30)32-2)24-16-10-4-7-13-19(16)33-20-14-8-6-12-18(20)28(24)23(21)15-9-3-5-11-17(15)27/h3-14,23-24H,1-2H3 |
| Molecular Formula | C26 H20 Br1 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AJUDOZ&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* |