Published April 29, 2026
| Version v1.0
Dataset
Open
PAMROK
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAMROK. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1992.202.14.122 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.956 |
| E(S2) SA-CASSCF / eV | 5.443 |
| E(T1) SA-CASSCF / eV | 3.039 |
| E(T2) SA-CASSCF / eV | 3.262 |
| f(S1) SA-CASSCF | 0.577230336 |
| f(S2) SA-CASSCF | 0.000358912 |
| E(S1) SC-NEVPT2 / eV | 3.348 |
| E(S2) SC-NEVPT2 / eV | 3.507 |
| E(T1) SC-NEVPT2 / eV | 2.405 |
| E(T2) SC-NEVPT2 / eV | 2.545 |
| f(S1) SC-NEVPT2 | 0.408430449 |
| f(S2) SC-NEVPT2 | 0.000220757 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAMROK |
| SMILES | O=C1c2ccccc2c2ccc(c3cccc1c23)c1c2ccccc2cc2ccccc12 |
| InChI | InChI=1S/C31H18O/c32-31-27-13-6-5-12-23(27)25-16-17-26(24-14-7-15-28(31)30(24)25)29-21-10-3-1-8-19(21)18-20-9-2-4-11-22(20)29/h1-18H |
| Molecular Formula | C31 H18 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAMROK&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* |