Published April 29, 2026
| Version v1.0
Dataset
Open
REZCIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of REZCIJ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807004539 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.979 |
| E(S2) SA-CASSCF / eV | 5.703 |
| E(T1) SA-CASSCF / eV | 2.944 |
| E(T2) SA-CASSCF / eV | 4.448 |
| f(S1) SA-CASSCF | 0.022611237 |
| f(S2) SA-CASSCF | 0.552093482 |
| E(S1) SC-NEVPT2 / eV | 4.49 |
| E(S2) SC-NEVPT2 / eV | 4.553 |
| E(T1) SC-NEVPT2 / eV | 2.951 |
| E(T2) SC-NEVPT2 / eV | 4.091 |
| f(S1) SC-NEVPT2 | 0.020673848 |
| f(S2) SC-NEVPT2 | 0.434681021 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REZCIJ |
| SMILES | COc1cc(cc(OC)c1OC)C=C1SC(=NC1=O)N(C)C |
| InChI | InChI=1S/C15H18N2O4S/c1-17(2)15-16-14(18)12(22-15)8-9-6-10(19-3)13(21-5)11(7-9)20-4/h6-8H,1-5H3 |
| Molecular Formula | C15 H18 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REZCIJ&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* |