Published April 29, 2026
| Version v1.0
Dataset
Open
RUGMUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUGMUC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809047424 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.671 |
| E(S2) SA-CASSCF / eV | 5.408 |
| E(T1) SA-CASSCF / eV | 3.518 |
| E(T2) SA-CASSCF / eV | 4.235 |
| f(S1) SA-CASSCF | 0.047889619 |
| f(S2) SA-CASSCF | 0.138090595 |
| E(S1) SC-NEVPT2 / eV | 3.091 |
| E(S2) SC-NEVPT2 / eV | 3.165 |
| E(T1) SC-NEVPT2 / eV | 2.88 |
| E(T2) SC-NEVPT2 / eV | 3.189 |
| f(S1) SC-NEVPT2 | 0.03169336 |
| f(S2) SC-NEVPT2 | 0.080826217 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUGMUC |
| SMILES | CCSC1=C(SCC)SC(S1)=C1SC2=CN(C=C2S1)c1ccc(OC)cc1 |
| InChI | InChI=1S/C19H19NOS6/c1-4-22-16-17(23-5-2)27-19(26-16)18-24-14-10-20(11-15(14)25-18)12-6-8-13(21-3)9-7-12/h6-11H,4-5H2,1-3H3 |
| Molecular Formula | C19 H19 N1 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUGMUC&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* |