Published April 29, 2026
| Version v1.0
Dataset
Open
TLPIND
Description
Excited state energies, ORCA output file and optimised ground state geometry of TLPIND. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.344 |
| E(S2) SA-CASSCF / eV | 6.09 |
| E(T1) SA-CASSCF / eV | 2.954 |
| E(T2) SA-CASSCF / eV | 4.347 |
| f(S1) SA-CASSCF | 1.577593666 |
| f(S2) SA-CASSCF | 0.247232388 |
| E(S1) SC-NEVPT2 / eV | 3.11 |
| E(S2) SC-NEVPT2 / eV | 4.05 |
| E(T1) SC-NEVPT2 / eV | 2.572 |
| E(T2) SC-NEVPT2 / eV | 3.97 |
| f(S1) SC-NEVPT2 | 0.918160437 |
| f(S2) SC-NEVPT2 | 0.164412885 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TLPIND |
| SMILES | CN1c2ccccc2C(C)(C)C1=CC=CC(=O)c1ccc(C)cc1 |
| InChI | InChI=1S/C22H23NO/c1-16-12-14-17(15-13-16)20(24)10-7-11-21-22(2,3)18-8-5-6-9-19(18)23(21)4/h5-15H,1-4H3 |
| Molecular Formula | C22 H23 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TLPIND&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* |