Published April 29, 2026
| Version v1.0
Dataset
Open
JITLOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of JITLOO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adfm.200700154 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.382 |
| E(S2) SA-CASSCF / eV | 5.846 |
| E(T1) SA-CASSCF / eV | 3.659 |
| E(T2) SA-CASSCF / eV | 4.274 |
| f(S1) SA-CASSCF | 1.287545686 |
| f(S2) SA-CASSCF | 0.304038825 |
| E(S1) SC-NEVPT2 / eV | 3.487 |
| E(S2) SC-NEVPT2 / eV | 3.955 |
| E(T1) SC-NEVPT2 / eV | 3.082 |
| E(T2) SC-NEVPT2 / eV | 3.495 |
| f(S1) SC-NEVPT2 | 0.834191444 |
| f(S2) SC-NEVPT2 | 0.205712261 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JITLOO |
| SMILES | O=Cc1ccc2c3ccc(cc3C3(c4ccccc4c4ccccc34)c2c1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C38H25NO/c40-25-26-19-21-32-33-22-20-29(39(27-11-3-1-4-12-27)28-13-5-2-6-14-28)24-37(33)38(36(32)23-26)34-17-9-7-15-30(34)31-16-8-10-18-35(31)38/h1-25H |
| Molecular Formula | C38 H25 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JITLOO&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* |