Published April 29, 2026
| Version v1.0
Dataset
Open
GOYZOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of GOYZOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(103.7 MB)
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md5:df0125a1996e0bec66366f57106592b9
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-98-8443 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.316 |
| E(S2) SA-CASSCF / eV | 5.897 |
| E(T1) SA-CASSCF / eV | 3.14 |
| E(T2) SA-CASSCF / eV | 3.377 |
| f(S1) SA-CASSCF | 0.000107679 |
| f(S2) SA-CASSCF | 0.549956232 |
| E(S1) SC-NEVPT2 / eV | 3.428 |
| E(S2) SC-NEVPT2 / eV | 4.804 |
| E(T1) SC-NEVPT2 / eV | 3.288 |
| E(T2) SC-NEVPT2 / eV | 3.578 |
| f(S1) SC-NEVPT2 | 0.000111312 |
| f(S2) SC-NEVPT2 | 0.447999034 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GOYZOJ |
| SMILES | CSC(=S)N(c1ccc(C)cc1)C1=C(N(C)C(=N1)c1ccccc1)N(C(=S)SC)c1ccc(C)cc1 |
| InChI | InChI=1S/C28H28N4S4/c1-19-11-15-22(16-12-19)31(27(33)35-4)25-26(30(3)24(29-25)21-9-7-6-8-10-21)32(28(34)36-5)23-17-13-20(2)14-18-23/h6-18H,1-5H3 |
| Molecular Formula | C28 H28 N4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GOYZOJ&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* |