Published April 29, 2026
| Version v1.0
Dataset
Open
QAVWEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAVWEQ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja054276o (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.239 |
| E(S2) SA-CASSCF / eV | 4.441 |
| E(T1) SA-CASSCF / eV | 2.182 |
| E(T2) SA-CASSCF / eV | 2.933 |
| f(S1) SA-CASSCF | 0.001192223 |
| f(S2) SA-CASSCF | 2.236395563 |
| E(S1) SC-NEVPT2 / eV | 2.539 |
| E(S2) SC-NEVPT2 / eV | 3.911 |
| E(T1) SC-NEVPT2 / eV | 2.126 |
| E(T2) SC-NEVPT2 / eV | 2.79 |
| f(S1) SC-NEVPT2 | 0.001100201 |
| f(S2) SC-NEVPT2 | 1.27844455 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAVWEQ |
| SMILES | O=C(C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C30H18O2S4/c31-29(19-7-3-1-4-8-19)27-17-15-25(35-27)23-13-11-21(33-23)22-12-14-24(34-22)26-16-18-28(36-26)30(32)20-9-5-2-6-10-20/h1-18H |
| Molecular Formula | C30 H18 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAVWEQ&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* |