Published April 29, 2026
| Version v1.0
Dataset
Open
BIGBAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIGBAU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(85.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/(SICI)1099-0690(199809)1998:9<1861::AID-EJOC1861>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.18 |
| E(S2) SA-CASSCF / eV | 6.078 |
| E(T1) SA-CASSCF / eV | 3.454 |
| E(T2) SA-CASSCF / eV | 3.79 |
| f(S1) SA-CASSCF | 0.016660369 |
| f(S2) SA-CASSCF | 0.080966204 |
| E(S1) SC-NEVPT2 / eV | 2.585 |
| E(S2) SC-NEVPT2 / eV | 3.559 |
| E(T1) SC-NEVPT2 / eV | 3.378 |
| E(T2) SC-NEVPT2 / eV | 3.384 |
| f(S1) SC-NEVPT2 | 0.008313045 |
| f(S2) SC-NEVPT2 | 0.047405487 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIGBAU |
| SMILES | CSC1=C2SCCCN(C)CCCN(C)CCCSC3=C(SC)SC(=C(S1)S2)S3 |
| InChI | InChI=1S/C19H30N2S8/c1-20-8-5-9-21(2)11-7-13-25-17-15(23-4)27-19(29-17)18-26-14(22-3)16(28-18)24-12-6-10-20/h5-13H2,1-4H3 |
| Molecular Formula | C19 H30 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIGBAU&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* |