Published April 29, 2026
| Version v1.0
Dataset
Open
JARPEX01
Description
Excited state energies, ORCA output file and optimised ground state geometry of JARPEX01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00197a003 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.983 |
| E(S2) SA-CASSCF / eV | 4.409 |
| E(T1) SA-CASSCF / eV | 2.296 |
| E(T2) SA-CASSCF / eV | 3.585 |
| f(S1) SA-CASSCF | 0.531057647 |
| f(S2) SA-CASSCF | 0.14673591 |
| E(S1) SC-NEVPT2 / eV | 3.029 |
| E(S2) SC-NEVPT2 / eV | 3.816 |
| E(T1) SC-NEVPT2 / eV | 2.142 |
| E(T2) SC-NEVPT2 / eV | 3.289 |
| f(S1) SC-NEVPT2 | 0.403850368 |
| f(S2) SC-NEVPT2 | 0.127024573 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JARPEX01 |
| SMILES | O=C1C=Cc2ccccc2C1=NNc1ccccc1 |
| InChI | InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,17H |
| Molecular Formula | C16 H12 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JARPEX01&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* |