Published April 29, 2026
| Version v1.0
Dataset
Open
UROJIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of UROJIV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/asia.201000793 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.311 |
| E(S2) SA-CASSCF / eV | 4.289 |
| E(T1) SA-CASSCF / eV | 2.473 |
| E(T2) SA-CASSCF / eV | 3.095 |
| f(S1) SA-CASSCF | 2.47e-06 |
| f(S2) SA-CASSCF | 0.286519498 |
| E(S1) SC-NEVPT2 / eV | 2.841 |
| E(S2) SC-NEVPT2 / eV | 3.042 |
| E(T1) SC-NEVPT2 / eV | 2.115 |
| E(T2) SC-NEVPT2 / eV | 2.876 |
| f(S1) SC-NEVPT2 | 2.27e-06 |
| f(S2) SC-NEVPT2 | 0.189789759 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UROJIV |
| SMILES | CC(C)(C)c1cc2C=C(C(=O)c3cc(cc(c1O)c23)C#N)C(C)(C)C |
| InChI | InChI=1S/C22H23NO2/c1-21(2,3)16-9-13-10-17(22(4,5)6)20(25)15-8-12(11-23)7-14(18(13)15)19(16)24/h7-10,24H,1-6H3 |
| Molecular Formula | C22 H23 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UROJIV&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* |