Published April 29, 2026
| Version v1.0
Dataset
Open
SEJDIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEJDIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(89.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:dd8f7ced215eb28787e8e9317c881bb2
|
89.2 MB | Download |
|
md5:051c75ea37261f1c3bcb9533924f1b3b
|
3.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2ra21514d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.294 |
| E(S2) SA-CASSCF / eV | 4.545 |
| E(T1) SA-CASSCF / eV | 2.623 |
| E(T2) SA-CASSCF / eV | 3.381 |
| f(S1) SA-CASSCF | 0.11480307 |
| f(S2) SA-CASSCF | 1.00295667 |
| E(S1) SC-NEVPT2 / eV | 2.913 |
| E(S2) SC-NEVPT2 / eV | 3.659 |
| E(T1) SC-NEVPT2 / eV | 2.41 |
| E(T2) SC-NEVPT2 / eV | 3.124 |
| f(S1) SC-NEVPT2 | 0.097812614 |
| f(S2) SC-NEVPT2 | 0.642911905 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEJDIW |
| SMILES | COC1OC(CNC2=CC(=O)C(=NNc3ccc(Br)cc3)c3ccccc23)C2OC(C)(C)OC12 |
| InChI | InChI=1S/C25H26BrN3O5/c1-25(2)33-22-20(32-24(31-3)23(22)34-25)13-27-18-12-19(30)21(17-7-5-4-6-16(17)18)29-28-15-10-8-14(26)9-11-15/h4-12,20,22-24,27-28H,13H2,1-3H3 |
| Molecular Formula | C25 H26 Br1 N3 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEJDIW&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* |