Published April 29, 2026
| Version v1.0
Dataset
Open
VUFHOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUFHOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:04d3b4560ba8b1a0e938f5d19e5ea8b8
|
23.9 MB | Download |
|
md5:f7655332692e064207429f5351d65add
|
1.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5GC00948K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.619 |
| E(S2) SA-CASSCF / eV | 4.667 |
| E(T1) SA-CASSCF / eV | 3.492 |
| E(T2) SA-CASSCF / eV | 3.682 |
| f(S1) SA-CASSCF | 0.011798976 |
| f(S2) SA-CASSCF | 0.103380427 |
| E(S1) SC-NEVPT2 / eV | 3.486 |
| E(S2) SC-NEVPT2 / eV | 4.264 |
| E(T1) SC-NEVPT2 / eV | 3.39 |
| E(T2) SC-NEVPT2 / eV | 3.665 |
| f(S1) SC-NEVPT2 | 0.011364605 |
| f(S2) SC-NEVPT2 | 0.094445013 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUFHOV |
| SMILES | CC(C)N1C=CN+ (=C1CC(O- )=S)C(C)C |
| InChI | InChI=1S/C11H18N2OS/c1-8(2)12-5-6-13(9(3)4)10(12)7-11(14)15/h5-6,8-9H,7H2,1-4H3 |
| Molecular Formula | C11 H18 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUFHOV&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* |