Published April 29, 2026
| Version v1.0
Dataset
Open
SEFVEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEFVEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270189004932 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.816 |
| E(S2) SA-CASSCF / eV | 7.924 |
| E(T1) SA-CASSCF / eV | 3.723 |
| E(T2) SA-CASSCF / eV | 4.835 |
| f(S1) SA-CASSCF | 0.000112042 |
| f(S2) SA-CASSCF | 0.006062797 |
| E(S1) SC-NEVPT2 / eV | 5.27 |
| E(S2) SC-NEVPT2 / eV | 7.886 |
| E(T1) SC-NEVPT2 / eV | 4.365 |
| E(T2) SC-NEVPT2 / eV | 4.948 |
| f(S1) SC-NEVPT2 | 0.000122605 |
| f(S2) SC-NEVPT2 | 0.006033828 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEFVEE |
| SMILES | O=C(O- )CN+ 1=CN(NC(=O)Cc2ccccc2)C=N1 |
| InChI | InChI=1S/C12H12N4O3/c17-11(6-10-4-2-1-3-5-10)14-16-8-13-15(9-16)7-12(18)19/h1-5,8-9H,6-7H2,(H-,14,17,18,19) |
| Molecular Formula | C12 H12 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEFVEE&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* |