Published April 29, 2026
| Version v1.0
Dataset
Open
PEPLUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEPLUS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(117.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c868187120b8c225683207025721e743
|
117.7 MB | Download |
|
md5:5fd6f393eb45b745aa375d60fd6a9885
|
3.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.200601867 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.126 |
| E(S2) SA-CASSCF / eV | 5.5 |
| E(T1) SA-CASSCF / eV | 2.622 |
| E(T2) SA-CASSCF / eV | 4.056 |
| f(S1) SA-CASSCF | 2.319808152 |
| f(S2) SA-CASSCF | 0.041595742 |
| E(S1) SC-NEVPT2 / eV | 3.515 |
| E(S2) SC-NEVPT2 / eV | 4.404 |
| E(T1) SC-NEVPT2 / eV | 2.266 |
| E(T2) SC-NEVPT2 / eV | 3.524 |
| f(S1) SC-NEVPT2 | 1.590436001 |
| f(S2) SC-NEVPT2 | 0.033306832 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEPLUS |
| SMILES | CC1CC(O)CC(O)CC=CC(O)CC(O)CC(=CC=CC=CC=Cc2cccc(O)c2C(=O)O1)C |
| InChI | InChI=1S/C29H38O7/c1-20-10-6-4-3-5-7-11-22-12-8-15-27(34)28(22)29(35)36-21(2)17-26(33)19-24(31)14-9-13-23(30)18-25(32)16-20/h3-13,15,21,23-26,30-34H,14,16-19H2,1-2H3 |
| Molecular Formula | C29 H38 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEPLUS&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* |