Published April 29, 2026
| Version v1.0
Dataset
Open
ROJQAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROJQAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om800471m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.769 |
| E(S2) SA-CASSCF / eV | 4.844 |
| E(T1) SA-CASSCF / eV | 4.066 |
| E(T2) SA-CASSCF / eV | 4.251 |
| f(S1) SA-CASSCF | 0.01057633 |
| f(S2) SA-CASSCF | 0.808506606 |
| E(S1) SC-NEVPT2 / eV | 3.217 |
| E(S2) SC-NEVPT2 / eV | 3.248 |
| E(T1) SC-NEVPT2 / eV | 3.27 |
| E(T2) SC-NEVPT2 / eV | 3.3 |
| f(S1) SC-NEVPT2 | 0.007203195 |
| f(S2) SC-NEVPT2 | 0.537027454 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROJQAJ |
| SMILES | CN1c2ccccc2N2C3C(C4c5ccccc5C3c3ccccc43)N3c4ccccc4N(C)C3=C12 |
| InChI | InChI=1S/C32H26N4/c1-33-23-15-7-9-17-25(23)35-29-27-19-11-3-5-13-21(19)28(22-14-6-4-12-20(22)27)30(29)36-26-18-10-8-16-24(26)34(2)32(36)31(33)35/h3-18,27-30H,1-2H3 |
| Molecular Formula | C32 H26 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROJQAJ&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* |