Published April 29, 2026
| Version v1.0
Dataset
Open
SEGCOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEGCOW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF00748850 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.237 |
| E(S2) SA-CASSCF / eV | 3.476 |
| E(T1) SA-CASSCF / eV | 3.223 |
| E(T2) SA-CASSCF / eV | 3.475 |
| f(S1) SA-CASSCF | 1.08e-05 |
| f(S2) SA-CASSCF | 0.00930671 |
| E(S1) SC-NEVPT2 / eV | 5.65 |
| E(S2) SC-NEVPT2 / eV | 6.246 |
| E(T1) SC-NEVPT2 / eV | 5.638 |
| E(T2) SC-NEVPT2 / eV | 6.123 |
| f(S1) SC-NEVPT2 | 1.88e-05 |
| f(S2) SC-NEVPT2 | 0.016722745 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEGCOW |
| SMILES | CNH+ (C)CCC1=NN=NN- 1 |
| InChI | InChI=1S/C5H10N5/c1-10(2)4-3-5-6-8-9-7-5/h3-4H2,1-2H3/q-1/p+1 |
| Molecular Formula | C5 H11 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEGCOW&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* |