Published April 29, 2026
| Version v1.0
Dataset
Open
BIBPOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIBPOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(106.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f569ca216885c50bb44fe27f65ede9f7
|
106.1 MB | Download |
|
md5:40fe752cdc7a09c3cf53bd298aea1496
|
3.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3OB40704G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.621 |
| E(S2) SA-CASSCF / eV | 6.226 |
| E(T1) SA-CASSCF / eV | 3.491 |
| E(T2) SA-CASSCF / eV | 3.752 |
| f(S1) SA-CASSCF | 0.002342953 |
| f(S2) SA-CASSCF | 0.051860596 |
| E(S1) SC-NEVPT2 / eV | 4.337 |
| E(S2) SC-NEVPT2 / eV | 4.886 |
| E(T1) SC-NEVPT2 / eV | 3.732 |
| E(T2) SC-NEVPT2 / eV | 3.995 |
| f(S1) SC-NEVPT2 | 0.00247727 |
| f(S2) SC-NEVPT2 | 0.036126424 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIBPOT |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1Sc2c(S1)c(nnc2c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C28H28N2S6/c1-3-5-17-31-25-26(32-18-6-4-2)36-28(35-25)27-33-23-21(19-13-9-7-10-14-19)29-30-22(24(23)34-27)20-15-11-8-12-16-20/h7-16H,3-6,17-18H2,1-2H3 |
| Molecular Formula | C28 H28 N2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIBPOT&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* |