Published April 29, 2026
| Version v1.0
Dataset
Open
WEHHIB
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEHHIB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d8cca469bc4dd2c84c80ceedbb33e2d1
|
21.4 MB | Download |
|
md5:89f09f4154d247af9ed1571ea80dc978
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11176-005-0503-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.396 |
| E(S2) SA-CASSCF / eV | 6.015 |
| E(T1) SA-CASSCF / eV | 4.996 |
| E(T2) SA-CASSCF / eV | 5.444 |
| f(S1) SA-CASSCF | 0.023239156 |
| f(S2) SA-CASSCF | 0.075253041 |
| E(S1) SC-NEVPT2 / eV | 5.164 |
| E(S2) SC-NEVPT2 / eV | 5.84 |
| E(T1) SC-NEVPT2 / eV | 4.917 |
| E(T2) SC-NEVPT2 / eV | 5.402 |
| f(S1) SC-NEVPT2 | 0.022240105 |
| f(S2) SC-NEVPT2 | 0.073060136 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEHHIB |
| SMILES | NH3+ CCOP(=S)(S- )c1ccc(OC)cc1 |
| InChI | InChI=1S/C9H14NO2PS2/c1-11-8-2-4-9(5-3-8)13(14,15)12-7-6-10/h2-5H,6-7,10H2,1H3,(H,14,15) |
| Molecular Formula | C9 H14 N1 O2 P1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEHHIB&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* |