Published April 29, 2026
| Version v1.0
Dataset
Open
OPIREL
Description
Excited state energies, ORCA output file and optimised ground state geometry of OPIREL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(55.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:21a7fc5217b692b85a80544d8c42028f
|
55.0 MB | Download |
|
md5:650b6543018771fbd8c202a4d01a4d38
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10593-010-0536-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.509 |
| E(S2) SA-CASSCF / eV | 4.243 |
| E(T1) SA-CASSCF / eV | 3.051 |
| E(T2) SA-CASSCF / eV | 3.36 |
| f(S1) SA-CASSCF | 0.001935718 |
| f(S2) SA-CASSCF | 1.031447505 |
| E(S1) SC-NEVPT2 / eV | 3.494 |
| E(S2) SC-NEVPT2 / eV | 3.516 |
| E(T1) SC-NEVPT2 / eV | 2.8 |
| E(T2) SC-NEVPT2 / eV | 3.394 |
| f(S1) SC-NEVPT2 | 0.001939971 |
| f(S2) SC-NEVPT2 | 0.84928417 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OPIREL |
| SMILES | CC1CCCCN1CCCN1C=C(SC1=S)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C18H23N3O2S2/c1-14-5-2-3-10-19(14)11-4-12-20-13-17(25-18(20)24)15-6-8-16(9-7-15)21(22)23/h6-9,13-14H,2-5,10-12H2,1H3 |
| Molecular Formula | C18 H23 N3 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OPIREL&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* |