Published April 29, 2026
| Version v1.0
Dataset
Open
PARMOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of PARMOM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11426-010-4141-6 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.841 |
| E(S2) SA-CASSCF / eV | 5.618 |
| E(T1) SA-CASSCF / eV | 3.072 |
| E(T2) SA-CASSCF / eV | 3.488 |
| f(S1) SA-CASSCF | 3.722970106 |
| f(S2) SA-CASSCF | 1.15e-05 |
| E(S1) SC-NEVPT2 / eV | 3.358 |
| E(S2) SC-NEVPT2 / eV | 4.53 |
| E(T1) SC-NEVPT2 / eV | 2.684 |
| E(T2) SC-NEVPT2 / eV | 3.058 |
| f(S1) SC-NEVPT2 | 2.582740871 |
| f(S2) SC-NEVPT2 | 9.3e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PARMOM |
| SMILES | c1cncc(c1)C=Cc1ccc(cc1)c1ccc(C=Cc2cccnc2)cc1 |
| InChI | InChI=1S/C26H20N2/c1-3-23(19-27-17-1)7-5-21-9-13-25(14-10-21)26-15-11-22(12-16-26)6-8-24-4-2-18-28-20-24/h1-20H |
| Molecular Formula | C26 H20 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PARMOM&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* |