Published April 29, 2026
| Version v1.0
Dataset
Open
ROPLIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROPLIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4DT01832J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.156 |
| E(S2) SA-CASSCF / eV | 5.553 |
| E(T1) SA-CASSCF / eV | 3.056 |
| E(T2) SA-CASSCF / eV | 4.18 |
| f(S1) SA-CASSCF | 0.359453439 |
| f(S2) SA-CASSCF | 0.809454511 |
| E(S1) SC-NEVPT2 / eV | 3.862 |
| E(S2) SC-NEVPT2 / eV | 3.955 |
| E(T1) SC-NEVPT2 / eV | 2.973 |
| E(T2) SC-NEVPT2 / eV | 3.803 |
| f(S1) SC-NEVPT2 | 0.275740501 |
| f(S2) SC-NEVPT2 | 0.563021171 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROPLIT |
| SMILES | O=CC1=CC=C(S1)c1ccc2N(c3ccccc3)c3ccccc3c2c1 |
| InChI | InChI=1S/C23H15NOS/c25-15-18-11-13-23(26-18)16-10-12-22-20(14-16)19-8-4-5-9-21(19)24(22)17-6-2-1-3-7-17/h1-15H |
| Molecular Formula | C23 H15 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROPLIT&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* |