Published April 29, 2026
| Version v1.0
Dataset
Open
RASPOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of RASPOT. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 5.417 |
| E(S2) SA-CASSCF / eV | 5.913 |
| E(T1) SA-CASSCF / eV | 4.103 |
| E(T2) SA-CASSCF / eV | 4.586 |
| f(S1) SA-CASSCF | 1.34103969 |
| f(S2) SA-CASSCF | 0.111570825 |
| E(S1) SC-NEVPT2 / eV | 3.585 |
| E(S2) SC-NEVPT2 / eV | 4.376 |
| E(T1) SC-NEVPT2 / eV | 3.338 |
| E(T2) SC-NEVPT2 / eV | 4.141 |
| f(S1) SC-NEVPT2 | 0.887532444 |
| f(S2) SC-NEVPT2 | 0.082582464 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RASPOT |
| SMILES | COC1Oc2ccccc2C(=O)C1=CNc1ccccc1OC |
| InChI | InChI=1S/C18H17NO4/c1-21-16-10-6-4-8-14(16)19-11-13-17(20)12-7-3-5-9-15(12)23-18(13)22-2/h3-11,18-19H,1-2H3 |
| Molecular Formula | C18 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RASPOT&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* |