Published April 29, 2026
| Version v1.0
Dataset
Open
EYIVUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of EYIVUD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:2565ba9bc426bd24bba0bcbe850445b8
|
20.0 MB | Download |
|
md5:eca825d4be86ab4138a52f93c5b6de79
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827010401443X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.625 |
| E(S2) SA-CASSCF / eV | 5.081 |
| E(T1) SA-CASSCF / eV | 3.898 |
| E(T2) SA-CASSCF / eV | 4.324 |
| f(S1) SA-CASSCF | 0.051297669 |
| f(S2) SA-CASSCF | 0.187113925 |
| E(S1) SC-NEVPT2 / eV | 4.049 |
| E(S2) SC-NEVPT2 / eV | 4.622 |
| E(T1) SC-NEVPT2 / eV | 3.614 |
| E(T2) SC-NEVPT2 / eV | 4.156 |
| f(S1) SC-NEVPT2 | 0.051260678 |
| f(S2) SC-NEVPT2 | 0.149092151 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EYIVUD |
| SMILES | CN+ (C)(C)c1ccc(SS(=O)(=O)O- )cc1 |
| InChI | InChI=1S/C9H13NO3S2/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-7H,1-3H3 |
| Molecular Formula | C9 H13 N1 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EYIVUD&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* |