Published April 29, 2026
| Version v1.0
Dataset
Open
SERPOP01
Description
Excited state energies, ORCA output file and optimised ground state geometry of SERPOP01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740870003138 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.965 |
| E(S2) SA-CASSCF / eV | 8.976 |
| E(T1) SA-CASSCF / eV | 5.629 |
| E(T2) SA-CASSCF / eV | 6.601 |
| f(S1) SA-CASSCF | 0.002420162 |
| f(S2) SA-CASSCF | 0.030604844 |
| E(S1) SC-NEVPT2 / eV | 6.019 |
| E(S2) SC-NEVPT2 / eV | 8.242 |
| E(T1) SC-NEVPT2 / eV | 5.731 |
| E(T2) SC-NEVPT2 / eV | 6.799 |
| f(S1) SC-NEVPT2 | 0.002442279 |
| f(S2) SC-NEVPT2 | 0.028101733 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SERPOP01 |
| SMILES | NH3+ C(COP(O)(=O)O- )C(O)=O |
| InChI | InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) |
| Molecular Formula | C3 H8 N1 O6 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SERPOP01&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* |