Published April 29, 2026
| Version v1.0
Dataset
Open
VICJUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of VICJUO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(157.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3TC30319E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.824 |
| E(S2) SA-CASSCF / eV | 5.927 |
| E(T1) SA-CASSCF / eV | 3.699 |
| E(T2) SA-CASSCF / eV | 4.555 |
| f(S1) SA-CASSCF | 1.039065851 |
| f(S2) SA-CASSCF | 0.091462332 |
| E(S1) SC-NEVPT2 / eV | 3.597 |
| E(S2) SC-NEVPT2 / eV | 3.627 |
| E(T1) SC-NEVPT2 / eV | 2.939 |
| E(T2) SC-NEVPT2 / eV | 3.473 |
| f(S1) SC-NEVPT2 | 0.647126667 |
| f(S2) SC-NEVPT2 | 0.055512134 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VICJUO |
| SMILES | c1ccc2c(c1)N(c1ccc(cc1)c1cccc3cccc(c4ccc(cc4)N4c5ccccc5c5ccccc45)c13)c1ccccc21 |
| InChI | InChI=1S/C46H30N2/c1-5-19-42-38(13-1)39-14-2-6-20-43(39)47(42)34-27-23-31(24-28-34)36-17-9-11-33-12-10-18-37(46(33)36)32-25-29-35(30-26-32)48-44-21-7-3-15-40(44)41-16-4-8-22-45(41)48/h1-30H |
| Molecular Formula | C46 H30 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VICJUO&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* |