Published April 29, 2026
| Version v1.0
Dataset
Open
ICERAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICERAL. Full dataset available here: BenchmarkSet1500.csv.
Files
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(26.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccvly1d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.801 |
| E(S2) SA-CASSCF / eV | 8.096 |
| E(T1) SA-CASSCF / eV | 4.955 |
| E(T2) SA-CASSCF / eV | 5.304 |
| f(S1) SA-CASSCF | 0.153922349 |
| f(S2) SA-CASSCF | 0.040467991 |
| E(S1) SC-NEVPT2 / eV | 6.411 |
| E(S2) SC-NEVPT2 / eV | 7.334 |
| E(T1) SC-NEVPT2 / eV | 4.978 |
| E(T2) SC-NEVPT2 / eV | 5.37 |
| f(S1) SC-NEVPT2 | 0.145085082 |
| f(S2) SC-NEVPT2 | 0.036658226 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICERAL |
| SMILES | CCC1=N+ (CC(O)(P(O)(O)=O)P(O)(=O)O- )C=CN1 |
| InChI | InChI=1S/C7H14N2O7P2/c1-2-6-8-3-4-9(6)5-7(10,17(11,12)13)18(14,15)16/h3-4,10H,2,5H2,1H3,(H4,11,12,13,14,15,16) |
| Molecular Formula | C7 H14 N2 O7 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICERAL&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* |