Published April 29, 2026
| Version v1.0
Dataset
Open
VENXAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VENXAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7CC09925H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.984 |
| E(S2) SA-CASSCF / eV | 5.504 |
| E(T1) SA-CASSCF / eV | 3.673 |
| E(T2) SA-CASSCF / eV | 4.127 |
| f(S1) SA-CASSCF | 0.649500672 |
| f(S2) SA-CASSCF | 0.002312165 |
| E(S1) SC-NEVPT2 / eV | 3.746 |
| E(S2) SC-NEVPT2 / eV | 4.917 |
| E(T1) SC-NEVPT2 / eV | 3.464 |
| E(T2) SC-NEVPT2 / eV | 3.863 |
| f(S1) SC-NEVPT2 | 0.488177974 |
| f(S2) SC-NEVPT2 | 0.002065892 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VENXAQ |
| SMILES | Fc1cc2nc(c3ccc(cc3)N3c4ccccc4Oc4ccccc34)c(nc2cc1F)c1ccc(cc1)N1c2ccccc2Oc2ccccc12 |
| InChI | InChI=1S/C44H26F2N4O2/c45-31-25-33-34(26-32(31)46)48-44(28-19-23-30(24-20-28)50-37-11-3-7-15-41(37)52-42-16-8-4-12-38(42)50)43(47-33)27-17-21-29(22-18-27)49-35-9-1-5-13-39(35)51-40-14-6-2-10-36(40)49/h1-26H |
| Molecular Formula | C44 H26 F2 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VENXAQ&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* |