Published April 29, 2026
| Version v1.0
Dataset
Open
IPUMUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of IPUMUC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(4.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c0cp00016g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.306 |
| E(S2) SA-CASSCF / eV | 4.467 |
| E(T1) SA-CASSCF / eV | 4.299 |
| E(T2) SA-CASSCF / eV | 4.457 |
| f(S1) SA-CASSCF | 0.006373604 |
| f(S2) SA-CASSCF | 0.00162235 |
| E(S1) SC-NEVPT2 / eV | 5.657 |
| E(S2) SC-NEVPT2 / eV | 6.141 |
| E(T1) SC-NEVPT2 / eV | 5.649 |
| E(T2) SC-NEVPT2 / eV | 6.136 |
| f(S1) SC-NEVPT2 | 0.009090565 |
| f(S2) SC-NEVPT2 | 0.002054345 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IPUMUC |
| SMILES | NH3+ CC(O)C(=O)O- |
| InChI | InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7) |
| Molecular Formula | C3 H7 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IPUMUC&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* |