Published April 29, 2026
| Version v1.0
Dataset
Open
RASPIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of RASPIN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2017.05.013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.415 |
| E(S2) SA-CASSCF / eV | 5.908 |
| E(T1) SA-CASSCF / eV | 4.101 |
| E(T2) SA-CASSCF / eV | 4.584 |
| f(S1) SA-CASSCF | 1.340871224 |
| f(S2) SA-CASSCF | 0.113850675 |
| E(S1) SC-NEVPT2 / eV | 3.583 |
| E(S2) SC-NEVPT2 / eV | 4.373 |
| E(T1) SC-NEVPT2 / eV | 3.335 |
| E(T2) SC-NEVPT2 / eV | 4.135 |
| f(S1) SC-NEVPT2 | 0.887251249 |
| f(S2) SC-NEVPT2 | 0.084258696 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RASPIN |
| SMILES | CCOC1Oc2ccccc2C(=O)C1=CNc1ccccc1OC |
| InChI | InChI=1S/C19H19NO4/c1-3-23-19-14(12-20-15-9-5-7-11-17(15)22-2)18(21)13-8-4-6-10-16(13)24-19/h4-12,19-20H,3H2,1-2H3 |
| Molecular Formula | C19 H19 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RASPIN&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* |