Published April 29, 2026
| Version v1.0
Dataset
Open
PALMOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of PALMOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201101073 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.412 |
| E(S2) SA-CASSCF / eV | 7.043 |
| E(T1) SA-CASSCF / eV | 4.11 |
| E(T2) SA-CASSCF / eV | 4.61 |
| f(S1) SA-CASSCF | 0.077552512 |
| f(S2) SA-CASSCF | 0.329577927 |
| E(S1) SC-NEVPT2 / eV | 4.291 |
| E(S2) SC-NEVPT2 / eV | 4.955 |
| E(T1) SC-NEVPT2 / eV | 3.766 |
| E(T2) SC-NEVPT2 / eV | 4.058 |
| f(S1) SC-NEVPT2 | 0.061496589 |
| f(S2) SC-NEVPT2 | 0.231845294 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PALMOG |
| SMILES | NH3+ C1CCCCC1N=C(c1ccccc1O)c1ccccc1O- |
| InChI | InChI=1S/C19H22N2O2/c20-15-9-3-4-10-16(15)21-19(13-7-1-5-11-17(13)22)14-8-2-6-12-18(14)23/h1-2,5-8,11-12,15-16,22-23H,3-4,9-10,20H2 |
| Molecular Formula | C19 H22 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PALMOG&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* |