Published April 29, 2026
| Version v1.0
Dataset
Open
CASLIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of CASLIS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(71.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:5dd42129a5d9edc78b78bc7f0fdfc175
|
71.0 MB | Download |
|
md5:20b617150b886404f861cfd2145f740a
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805020672 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.618 |
| E(S2) SA-CASSCF / eV | 4.956 |
| E(T1) SA-CASSCF / eV | 3.114 |
| E(T2) SA-CASSCF / eV | 3.405 |
| f(S1) SA-CASSCF | 3.047252718 |
| f(S2) SA-CASSCF | 5.8e-08 |
| E(S1) SC-NEVPT2 / eV | 3.286 |
| E(S2) SC-NEVPT2 / eV | 3.688 |
| E(T1) SC-NEVPT2 / eV | 2.524 |
| E(T2) SC-NEVPT2 / eV | 2.792 |
| f(S1) SC-NEVPT2 | 2.168310265 |
| f(S2) SC-NEVPT2 | 4.3e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CASLIS |
| SMILES | Oc1cccc2ccc(C=Cc3ccc(cc3)C=Cc3ccc4cccc(O)c4n3)nc12 |
| InChI | InChI=1S/C28H20N2O2/c31-25-5-1-3-21-13-17-23(29-27(21)25)15-11-19-7-9-20(10-8-19)12-16-24-18-14-22-4-2-6-26(32)28(22)30-24/h1-18,31-32H |
| Molecular Formula | C28 H20 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CASLIS&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* |