Published April 29, 2026
| Version v1.0
Dataset
Open
VEFCOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEFCOA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/nn3011398 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.285 |
| E(S2) SA-CASSCF / eV | 4.749 |
| E(T1) SA-CASSCF / eV | 2.267 |
| E(T2) SA-CASSCF / eV | 3.571 |
| f(S1) SA-CASSCF | 0.42407893 |
| f(S2) SA-CASSCF | 0.04019299 |
| E(S1) SC-NEVPT2 / eV | 3.243 |
| E(S2) SC-NEVPT2 / eV | 3.943 |
| E(T1) SC-NEVPT2 / eV | 2.201 |
| E(T2) SC-NEVPT2 / eV | 3.494 |
| f(S1) SC-NEVPT2 | 0.320933914 |
| f(S2) SC-NEVPT2 | 0.03336725 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEFCOA |
| SMILES | O=C1C=C2C(=Nc3c4ccccc4ccc3C32c2ccccc2c2ccccc32)c2ccccc12 |
| InChI | InChI=1S/C33H19NO/c35-30-19-29-32(25-14-4-3-13-24(25)30)34-31-21-10-2-1-9-20(21)17-18-28(31)33(29)26-15-7-5-11-22(26)23-12-6-8-16-27(23)33/h1-19H |
| Molecular Formula | C33 H19 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEFCOA&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* |