Published April 29, 2026
| Version v1.0
Dataset
Open
ECAZAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of ECAZAM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6QO00673F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.426 |
| E(S2) SA-CASSCF / eV | 4.454 |
| E(T1) SA-CASSCF / eV | 1.535 |
| E(T2) SA-CASSCF / eV | 2.95 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 1e-09 |
| E(S1) SC-NEVPT2 / eV | 3.017 |
| E(S2) SC-NEVPT2 / eV | 3.638 |
| E(T1) SC-NEVPT2 / eV | 1.447 |
| E(T2) SC-NEVPT2 / eV | 2.689 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 1e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ECAZAM |
| SMILES | Cc1ccc(cc1)C1=C2C(=C3c4ccccc4C(=C3C(=C2c2ccccc12)c1ccccc1)c1ccc(C)cc1)c1ccccc1 |
| InChI | InChI=1S/C46H32/c1-29-21-25-33(26-22-29)39-35-17-9-11-19-37(35)43-42(32-15-7-4-8-16-32)46-40(34-27-23-30(2)24-28-34)36-18-10-12-20-38(36)44(46)41(45(39)43)31-13-5-3-6-14-31/h3-28H,1-2H3 |
| Molecular Formula | C46 H32 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ECAZAM&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* |