Published April 29, 2026
| Version v1.0
Dataset
Open
KUTCOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUTCOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e986f02f14b19c214d9c0da5d651e445
|
8.3 MB | Download |
|
md5:65bfda10465a3b78b2825569adf49963
|
892 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810004277 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.753 |
| E(S2) SA-CASSCF / eV | 4.045 |
| E(T1) SA-CASSCF / eV | 3.722 |
| E(T2) SA-CASSCF / eV | 4.04 |
| f(S1) SA-CASSCF | 0.06691028 |
| f(S2) SA-CASSCF | 0.001857201 |
| E(S1) SC-NEVPT2 / eV | 4.784 |
| E(S2) SC-NEVPT2 / eV | 5.035 |
| E(T1) SC-NEVPT2 / eV | 4.759 |
| E(T2) SC-NEVPT2 / eV | 5.031 |
| f(S1) SC-NEVPT2 | 0.085300446 |
| f(S2) SC-NEVPT2 | 0.002311982 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUTCOS |
| SMILES | NH3+ C1CC(NC1=O)C(=O)O- |
| InChI | InChI=1S/C5H8N2O3/c6-2-1-3(5(9)10)7-4(2)8/h2-3H,1,6H2,(H,7,8)(H,9,10) |
| Molecular Formula | C5 H8 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUTCOS&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* |