Published April 29, 2026
| Version v1.0
Dataset
Open
IQITUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of IQITUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4bec9d9dac308854d5c6a9b33a5abb2c
|
40.0 MB | Download |
|
md5:a3230a7375d6da41794fdbb8d18b5760
|
2.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo035350t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.144 |
| E(S2) SA-CASSCF / eV | 5.844 |
| E(T1) SA-CASSCF / eV | 2.978 |
| E(T2) SA-CASSCF / eV | 4.167 |
| f(S1) SA-CASSCF | 0.000861262 |
| f(S2) SA-CASSCF | 0.110867428 |
| E(S1) SC-NEVPT2 / eV | 4.118 |
| E(S2) SC-NEVPT2 / eV | 4.18 |
| E(T1) SC-NEVPT2 / eV | 3.107 |
| E(T2) SC-NEVPT2 / eV | 3.955 |
| f(S1) SC-NEVPT2 | 0.000868672 |
| f(S2) SC-NEVPT2 | 0.078125639 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IQITUX |
| SMILES | CSc1ccc2ccc(SC)c(N(C)C)c2c1N(C)C |
| InChI | InChI=1S/C16H22N2S2/c1-17(2)15-12(19-5)9-7-11-8-10-13(20-6)16(14(11)15)18(3)4/h7-10H,1-6H3 |
| Molecular Formula | C16 H22 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IQITUX&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* |