Published April 29, 2026
| Version v1.0
Dataset
Open
PORQOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of PORQOD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo802687m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.256 |
| E(S2) SA-CASSCF / eV | 5.023 |
| E(T1) SA-CASSCF / eV | 3.571 |
| E(T2) SA-CASSCF / eV | 3.884 |
| f(S1) SA-CASSCF | 0.060843107 |
| f(S2) SA-CASSCF | 0.732227158 |
| E(S1) SC-NEVPT2 / eV | 2.639 |
| E(S2) SC-NEVPT2 / eV | 3.236 |
| E(T1) SC-NEVPT2 / eV | 2.648 |
| E(T2) SC-NEVPT2 / eV | 2.673 |
| f(S1) SC-NEVPT2 | 0.037727126 |
| f(S2) SC-NEVPT2 | 0.471794473 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PORQOD |
| SMILES | COC(=O)C1=C(CC(C)C)SC(=Nc2ccccc2)C21N(N=C(N2c1ccccc1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42-30)36-27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)37-39(35)29-22-14-7-15-23-29/h4-23,25H,24H2,1-3H3 |
| Molecular Formula | C35 H32 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PORQOD&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* |