Published April 29, 2026
| Version v1.0
Dataset
Open
POQQAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of POQQAN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1139/v97-616 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.716 |
| E(S2) SA-CASSCF / eV | 6.259 |
| E(T1) SA-CASSCF / eV | 3.108 |
| E(T2) SA-CASSCF / eV | 4.357 |
| f(S1) SA-CASSCF | 0.167331068 |
| f(S2) SA-CASSCF | 1.080510054 |
| E(S1) SC-NEVPT2 / eV | 4.075 |
| E(S2) SC-NEVPT2 / eV | 4.808 |
| E(T1) SC-NEVPT2 / eV | 2.944 |
| E(T2) SC-NEVPT2 / eV | 4.115 |
| f(S1) SC-NEVPT2 | 0.140756024 |
| f(S2) SC-NEVPT2 | 0.703459215 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POQQAN |
| SMILES | CN(C)c1ccc(cc1)C=N+ (O- )Cc1ccccc1O |
| InChI | InChI=1S/C16H18N2O2/c1-17(2)15-9-7-13(8-10-15)11-18(20)12-14-5-3-4-6-16(14)19/h3-11,19H,12H2,1-2H3 |
| Molecular Formula | C16 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POQQAN&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* |