Published April 29, 2026
| Version v1.0
Dataset
Open
POGCAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of POGCAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4OB00548A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.52 |
| E(S2) SA-CASSCF / eV | 5.076 |
| E(T1) SA-CASSCF / eV | 2.404 |
| E(T2) SA-CASSCF / eV | 4.247 |
| f(S1) SA-CASSCF | 0.327102296 |
| f(S2) SA-CASSCF | 0.199871579 |
| E(S1) SC-NEVPT2 / eV | 3.462 |
| E(S2) SC-NEVPT2 / eV | 3.964 |
| E(T1) SC-NEVPT2 / eV | 2.311 |
| E(T2) SC-NEVPT2 / eV | 3.935 |
| f(S1) SC-NEVPT2 | 0.250491088 |
| f(S2) SC-NEVPT2 | 0.156087164 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POGCAR |
| SMILES | CCCCN1N=C2C=CC=C3C(=O)c4ccccc4C1=C23 |
| InChI | InChI=1S/C18H16N2O/c1-2-3-11-20-17-12-7-4-5-8-13(12)18(21)14-9-6-10-15(19-20)16(14)17/h4-10H,2-3,11H2,1H3 |
| Molecular Formula | C18 H16 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POGCAR&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* |