Published April 29, 2026
| Version v1.0
Dataset
Open
VETPOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of VETPOA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(207.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200600512 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.742 |
| E(S2) SA-CASSCF / eV | 6.121 |
| E(T1) SA-CASSCF / eV | 3.253 |
| E(T2) SA-CASSCF / eV | 4.155 |
| f(S1) SA-CASSCF | 2.862229395 |
| f(S2) SA-CASSCF | 0.002545341 |
| E(S1) SC-NEVPT2 / eV | 3.763 |
| E(S2) SC-NEVPT2 / eV | 5.593 |
| E(T1) SC-NEVPT2 / eV | 3.174 |
| E(T2) SC-NEVPT2 / eV | 3.921 |
| f(S1) SC-NEVPT2 | 1.875568486 |
| f(S2) SC-NEVPT2 | 0.0023259 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VETPOA |
| SMILES | C(CC1=CC=CS1)N(CCC1=CC=CS1)CCc1ccc(cc1)C#CC#Cc1ccc(CCN(CCC2=CC=CS2)CCC2=CC=CS2)cc1 |
| InChI | InChI=1S/C44H44N2S4/c1(7-37-13-17-39(18-14-37)21-27-45(29-23-41-9-3-33-47-41)30-24-42-10-4-34-48-42)2-8-38-15-19-40(20-16-38)22-28-46(31-25-43-11-5-35-49-43)32-26-44-12-6-36-50-44/h3-6,9-20,33-36H,21-32H2 |
| Molecular Formula | C44 H44 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VETPOA&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* |