Published April 29, 2026
| Version v1.0
Dataset
Open
TABPUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TABPUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja100238h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.082 |
| E(S2) SA-CASSCF / eV | 4.322 |
| E(T1) SA-CASSCF / eV | 1.946 |
| E(T2) SA-CASSCF / eV | 2.862 |
| f(S1) SA-CASSCF | 9.38e-05 |
| f(S2) SA-CASSCF | 0.30117634 |
| E(S1) SC-NEVPT2 / eV | 2.774 |
| E(S2) SC-NEVPT2 / eV | 2.985 |
| E(T1) SC-NEVPT2 / eV | 1.88 |
| E(T2) SC-NEVPT2 / eV | 2.514 |
| f(S1) SC-NEVPT2 | 8.44e-05 |
| f(S2) SC-NEVPT2 | 0.20800471 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TABPUJ |
| SMILES | CN+ 1=C(C=Nc2c(O- )c3cccnc3c3ncccc23)C2CC3CC(CC1C3)C2 |
| InChI | InChI=1S/C24H24N4O/c1-28-17-11-14-8-15(12-17)10-16(9-14)20(28)13-27-23-18-4-2-6-25-21(18)22-19(24(23)29)5-3-7-26-22/h2-7,13-17H,8-12H2,1H3 |
| Molecular Formula | C24 H24 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TABPUJ&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* |