Published April 29, 2026
| Version v1.0
Dataset
Open
YAMXEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of YAMXEP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00059a067 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.49 |
| E(S2) SA-CASSCF / eV | 4.742 |
| E(T1) SA-CASSCF / eV | 2.183 |
| E(T2) SA-CASSCF / eV | 3.94 |
| f(S1) SA-CASSCF | 1.534496068 |
| f(S2) SA-CASSCF | 0.007244566 |
| E(S1) SC-NEVPT2 / eV | 3.03 |
| E(S2) SC-NEVPT2 / eV | 4.658 |
| E(T1) SC-NEVPT2 / eV | 2.167 |
| E(T2) SC-NEVPT2 / eV | 4.022 |
| f(S1) SC-NEVPT2 | 1.035767704 |
| f(S2) SC-NEVPT2 | 0.007115704 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YAMXEP |
| SMILES | N#CC(=CC=CC=CN1CCCCC1)C#N |
| InChI | InChI=1S/C13H15N3/c14-11-13(12-15)7-3-1-4-8-16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-10H2 |
| Molecular Formula | C13 H15 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YAMXEP&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* |