Published April 29, 2026
| Version v1.0
Dataset
Open
IPUKOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of IPUKOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(101.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:81af9a73a692329f407ada880b6ae044
|
101.8 MB | Download |
|
md5:9125edc4ecd9e3d0c661c41602c053aa
|
3.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo401397d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.517 |
| E(S2) SA-CASSCF / eV | 6.09 |
| E(T1) SA-CASSCF / eV | 3.275 |
| E(T2) SA-CASSCF / eV | 4.005 |
| f(S1) SA-CASSCF | 0.281813407 |
| f(S2) SA-CASSCF | 0.163303996 |
| E(S1) SC-NEVPT2 / eV | 3.533 |
| E(S2) SC-NEVPT2 / eV | 4.977 |
| E(T1) SC-NEVPT2 / eV | 2.996 |
| E(T2) SC-NEVPT2 / eV | 3.936 |
| f(S1) SC-NEVPT2 | 0.220420755 |
| f(S2) SC-NEVPT2 | 0.133463508 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IPUKOV |
| SMILES | CC1(C)CC(=C(C(=O)C1)C1=C(c2ccccc2)C(=C(Nc2ccccc2)S1)C(=O)c1ccccc1Cl)O |
| InChI | InChI=1S/C31H26ClNO3S/c1-31(2)17-23(34)26(24(35)18-31)29-25(19-11-5-3-6-12-19)27(28(36)21-15-9-10-16-22(21)32)30(37-29)33-20-13-7-4-8-14-20/h3-16,33-34H,17-18H2,1-2H3 |
| Molecular Formula | C31 H26 Cl1 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IPUKOV&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* |