Published April 29, 2026
| Version v1.0
Dataset
Open
MORSOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of MORSOC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cbdv.200890206 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.889 |
| E(S2) SA-CASSCF / eV | 5.768 |
| E(T1) SA-CASSCF / eV | 3.519 |
| E(T2) SA-CASSCF / eV | 3.776 |
| f(S1) SA-CASSCF | 5.53e-05 |
| f(S2) SA-CASSCF | 0.67269677 |
| E(S1) SC-NEVPT2 / eV | 4.029 |
| E(S2) SC-NEVPT2 / eV | 4.399 |
| E(T1) SC-NEVPT2 / eV | 3.752 |
| E(T2) SC-NEVPT2 / eV | 3.958 |
| f(S1) SC-NEVPT2 | 5.72e-05 |
| f(S2) SC-NEVPT2 | 0.513041599 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MORSOC |
| SMILES | NC(=S)N1N=Cc2ccccc2B1O |
| InChI | InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14) |
| Molecular Formula | C8 H8 B1 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MORSOC&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* |