Published April 29, 2026
| Version v1.0
Dataset
Open
TUSLOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUSLOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(93.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e1f60ccfb92698f6bc2935801643f807
|
93.7 MB | Download |
|
md5:43216009fa22e7f39f08a6e6aebe1708
|
3.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2015.09.034 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.246 |
| E(S2) SA-CASSCF / eV | 3.471 |
| E(T1) SA-CASSCF / eV | 1.103 |
| E(T2) SA-CASSCF / eV | 2.905 |
| f(S1) SA-CASSCF | 0.182732471 |
| f(S2) SA-CASSCF | 0.194434891 |
| E(S1) SC-NEVPT2 / eV | 3.072 |
| E(S2) SC-NEVPT2 / eV | 3.223 |
| E(T1) SC-NEVPT2 / eV | 1.365 |
| E(T2) SC-NEVPT2 / eV | 2.82 |
| f(S1) SC-NEVPT2 | 0.172907121 |
| f(S2) SC-NEVPT2 | 0.180555809 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUSLOK |
| SMILES | Oc1ccccc1C1=CC(=C(N1)N=C1N=C(C=C1c1ccccc1)c1ccccc1O)c1ccccc1 |
| InChI | InChI=1S/C32H23N3O2/c36-29-17-9-7-15-23(29)27-19-25(21-11-3-1-4-12-21)31(33-27)35-32-26(22-13-5-2-6-14-22)20-28(34-32)24-16-8-10-18-30(24)37/h1-20,33,36-37H |
| Molecular Formula | C32 H23 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUSLOK&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* |