Published April 29, 2026
| Version v1.0
Dataset
Open
SISYAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of SISYAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(146.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536813033771 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.814 |
| E(S2) SA-CASSCF / eV | 5.991 |
| E(T1) SA-CASSCF / eV | 3.197 |
| E(T2) SA-CASSCF / eV | 4.263 |
| f(S1) SA-CASSCF | 0.223461401 |
| f(S2) SA-CASSCF | 1.064868638 |
| E(S1) SC-NEVPT2 / eV | 3.682 |
| E(S2) SC-NEVPT2 / eV | 4.759 |
| E(T1) SC-NEVPT2 / eV | 3.127 |
| E(T2) SC-NEVPT2 / eV | 4.263 |
| f(S1) SC-NEVPT2 | 0.182905381 |
| f(S2) SC-NEVPT2 | 0.654432179 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SISYAW |
| SMILES | CN(C)c1ccc(cc1)C=C1CN(C)CC2(C(CN(C)C32C(=O)Nc2ccc(Cl)cc32)c2ccc(cc2)N(C)C)C1=O |
| InChI | InChI=1S/C34H38ClN5O2/c1-37(2)26-12-7-22(8-13-26)17-24-19-39(5)21-33(31(24)41)29(23-9-14-27(15-10-23)38(3)4)20-40(6)34(33)28-18-25(35)11-16-30(28)36-32(34)42/h7-18,29H,19-21H2,1-6H3,(H,36,42) |
| Molecular Formula | C34 H38 Cl1 N5 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SISYAW&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* |