Published April 29, 2026
| Version v1.0
Dataset
Open
CIZYIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIZYIV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e2a802d8ac1fa9b0658fa645588e23b7
|
60.4 MB | Download |
|
md5:cda6d720084109992b94b552b47a347d
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536814008290 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.027 |
| E(S2) SA-CASSCF / eV | 5.602 |
| E(T1) SA-CASSCF / eV | 2.539 |
| E(T2) SA-CASSCF / eV | 4.126 |
| f(S1) SA-CASSCF | 0.214999825 |
| f(S2) SA-CASSCF | 0.100877092 |
| E(S1) SC-NEVPT2 / eV | 4.269 |
| E(S2) SC-NEVPT2 / eV | 4.424 |
| E(T1) SC-NEVPT2 / eV | 2.547 |
| E(T2) SC-NEVPT2 / eV | 3.896 |
| f(S1) SC-NEVPT2 | 0.182609728 |
| f(S2) SC-NEVPT2 | 0.079653386 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIZYIV |
| SMILES | COc1ccc(Br)c(C=NC2=C(C(=O)c3ccccc3)C3=C(CCCC3)S2)c1 |
| InChI | InChI=1S/C23H20BrNO2S/c1-27-17-11-12-19(24)16(13-17)14-25-23-21(18-9-5-6-10-20(18)28-23)22(26)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3 |
| Molecular Formula | C23 H20 Br1 N1 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIZYIV&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* |