Published April 29, 2026
| Version v1.0
Dataset
Open
CUDBAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of CUDBAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015003898 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.095 |
| E(S2) SA-CASSCF / eV | 3.815 |
| E(T1) SA-CASSCF / eV | 2.809 |
| E(T2) SA-CASSCF / eV | 2.897 |
| f(S1) SA-CASSCF | 0.000521966 |
| f(S2) SA-CASSCF | 0.205559126 |
| E(S1) SC-NEVPT2 / eV | 2.89 |
| E(S2) SC-NEVPT2 / eV | 3.206 |
| E(T1) SC-NEVPT2 / eV | 2.431 |
| E(T2) SC-NEVPT2 / eV | 2.849 |
| f(S1) SC-NEVPT2 | 0.000487433 |
| f(S2) SC-NEVPT2 | 0.172739736 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CUDBAG |
| SMILES | CCOC(=O)C1=C(N)C(=C2C=CC(=CC=C12)C#CC1=CSC=C1)C(=O)OCC |
| InChI | InChI=1S/C22H19NO4S/c1-3-26-21(24)18-16-9-7-14(5-6-15-11-12-28-13-15)8-10-17(16)19(20(18)23)22(25)27-4-2/h7-13H,3-4,23H2,1-2H3 |
| Molecular Formula | C22 H19 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CUDBAG&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* |