Published April 29, 2026
| Version v1.0
Dataset
Open
NUNPOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUNPOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.5 MB)
| Name | Size | Download all |
|---|---|---|
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md5:c5de81a5249b142cb719201a54954003
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12.5 MB | Download |
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md5:a2d859b1c7d838c3411a1d2201ab52eb
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990 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270198000894 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.326 |
| E(S2) SA-CASSCF / eV | 4.917 |
| E(T1) SA-CASSCF / eV | 3.635 |
| E(T2) SA-CASSCF / eV | 4.106 |
| f(S1) SA-CASSCF | 0.000457565 |
| f(S2) SA-CASSCF | 0.08564513 |
| E(S1) SC-NEVPT2 / eV | 2.753 |
| E(S2) SC-NEVPT2 / eV | 3.9 |
| E(T1) SC-NEVPT2 / eV | 2.635 |
| E(T2) SC-NEVPT2 / eV | 2.852 |
| f(S1) SC-NEVPT2 | 0.000291216 |
| f(S2) SC-NEVPT2 | 0.06793271 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUNPOB |
| SMILES | CC1=C(C)SC(S1)=C1SC=CS1 |
| InChI | InChI=1S/C8H8S4/c1-5-6(2)12-8(11-5)7-9-3-4-10-7/h3-4H,1-2H3 |
| Molecular Formula | C8 H8 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUNPOB&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* |