Published April 29, 2026
| Version v1.0
Dataset
Open
GORWUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of GORWUH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(80.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cssc.201301090 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.512 |
| E(S2) SA-CASSCF / eV | 3.99 |
| E(T1) SA-CASSCF / eV | 1.81 |
| E(T2) SA-CASSCF / eV | 3.303 |
| f(S1) SA-CASSCF | 1.692475849 |
| f(S2) SA-CASSCF | 0.068349943 |
| E(S1) SC-NEVPT2 / eV | 1.873 |
| E(S2) SC-NEVPT2 / eV | 3.222 |
| E(T1) SC-NEVPT2 / eV | 1.539 |
| E(T2) SC-NEVPT2 / eV | 2.864 |
| f(S1) SC-NEVPT2 | 0.902827493 |
| f(S2) SC-NEVPT2 | 0.055194125 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GORWUH |
| SMILES | Cc1ccc(cc1)N(C1=CC=C(S1)C1=CC=C(C=C(C#N)C#N)C2=NON=C12)c1ccc(C)cc1 |
| InChI | InChI=1S/C28H19N5OS/c1-18-3-8-22(9-4-18)33(23-10-5-19(2)6-11-23)26-14-13-25(35-26)24-12-7-21(15-20(16-29)17-30)27-28(24)32-34-31-27/h3-15H,1-2H3 |
| Molecular Formula | C28 H19 N5 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GORWUH&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* |