Published April 29, 2026
| Version v1.0
Dataset
Open
NEJBUB
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEJBUB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.05.123 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.978 |
| E(S2) SA-CASSCF / eV | 4.365 |
| E(T1) SA-CASSCF / eV | 2.164 |
| E(T2) SA-CASSCF / eV | 3.39 |
| f(S1) SA-CASSCF | 1.845168392 |
| f(S2) SA-CASSCF | 0.153648355 |
| E(S1) SC-NEVPT2 / eV | 2.692 |
| E(S2) SC-NEVPT2 / eV | 3.713 |
| E(T1) SC-NEVPT2 / eV | 1.961 |
| E(T2) SC-NEVPT2 / eV | 3.131 |
| f(S1) SC-NEVPT2 | 1.248523254 |
| f(S2) SC-NEVPT2 | 0.130709024 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEJBUB |
| SMILES | CC1(C)OC(=C(C#N)C#N)C(=C1C=CC1=CN=C(S1)N1CCCCC1)C#N |
| InChI | InChI=1S/C20H19N5OS/c1-20(2)17(16(12-23)18(26-20)14(10-21)11-22)7-6-15-13-24-19(27-15)25-8-4-3-5-9-25/h6-7,13H,3-5,8-9H2,1-2H3 |
| Molecular Formula | C20 H19 N5 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEJBUB&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* |