Published April 29, 2026
| Version v1.0
Dataset
Open
DORXOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of DORXOY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo802289s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.002 |
| E(S2) SA-CASSCF / eV | 6.28 |
| E(T1) SA-CASSCF / eV | 3.765 |
| E(T2) SA-CASSCF / eV | 4.79 |
| f(S1) SA-CASSCF | 0.743622126 |
| f(S2) SA-CASSCF | 0.087641985 |
| E(S1) SC-NEVPT2 / eV | 3.23 |
| E(S2) SC-NEVPT2 / eV | 3.964 |
| E(T1) SC-NEVPT2 / eV | 3.724 |
| E(T2) SC-NEVPT2 / eV | 3.935 |
| f(S1) SC-NEVPT2 | 0.491126543 |
| f(S2) SC-NEVPT2 | 0.04507886 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DORXOY |
| SMILES | CCN1c2ccccc2SC21C(N(c1ccccc1)C(=Nc1ccccc1)C2(C)C(=O)OC)=C(C)C(=O)OC |
| InChI | InChI=1S/C31H31N3O4S/c1-6-33-24-19-13-14-20-25(24)39-31(33)26(21(2)27(35)37-4)34(23-17-11-8-12-18-23)28(30(31,3)29(36)38-5)32-22-15-9-7-10-16-22/h7-20H,6H2,1-5H3 |
| Molecular Formula | C31 H31 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DORXOY&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* |