Published April 29, 2026
| Version v1.0
Dataset
Open
GIDDUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of GIDDUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:251c8ed3f7fd490fc1d460085db60c7f
|
59.6 MB | Download |
|
md5:22378a8064fb49ee13e4bf1d1b59f053
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.12.060 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.756 |
| E(S2) SA-CASSCF / eV | 6.661 |
| E(T1) SA-CASSCF / eV | 3.252 |
| E(T2) SA-CASSCF / eV | 4.116 |
| f(S1) SA-CASSCF | 1.082463517 |
| f(S2) SA-CASSCF | 0.288989121 |
| E(S1) SC-NEVPT2 / eV | 3.493 |
| E(S2) SC-NEVPT2 / eV | 5.45 |
| E(T1) SC-NEVPT2 / eV | 3.146 |
| E(T2) SC-NEVPT2 / eV | 3.948 |
| f(S1) SC-NEVPT2 | 0.656839637 |
| f(S2) SC-NEVPT2 | 0.236473938 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GIDDUU |
| SMILES | Cc1ccc(cc1)C(=O)C=C1Nc2ccccc2OC1(O)c1ccc(C)cc1 |
| InChI | InChI=1S/C24H21NO3/c1-16-7-11-18(12-8-16)21(26)15-23-24(27,19-13-9-17(2)10-14-19)28-22-6-4-3-5-20(22)25-23/h3-15,25,27H,1-2H3 |
| Molecular Formula | C24 H21 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIDDUU&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* |