Published April 29, 2026
| Version v1.0
Dataset
Open
GUPNUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUPNUA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-2000-8729 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.306 |
| E(S2) SA-CASSCF / eV | 4.863 |
| E(T1) SA-CASSCF / eV | 4.189 |
| E(T2) SA-CASSCF / eV | 4.658 |
| f(S1) SA-CASSCF | 0.051346206 |
| f(S2) SA-CASSCF | 0.010192057 |
| E(S1) SC-NEVPT2 / eV | 3.867 |
| E(S2) SC-NEVPT2 / eV | 3.989 |
| E(T1) SC-NEVPT2 / eV | 3.796 |
| E(T2) SC-NEVPT2 / eV | 3.963 |
| f(S1) SC-NEVPT2 | 0.04611738 |
| f(S2) SC-NEVPT2 | 0.008360407 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUPNUA |
| SMILES | O=P(CP(=Nc1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C31H27NOP2/c33-35(30-22-12-4-13-23-30,31-24-14-5-15-25-31)26-34(28-18-8-2-9-19-28,29-20-10-3-11-21-29)32-27-16-6-1-7-17-27/h1-25H,26H2 |
| Molecular Formula | C31 H27 N1 O1 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUPNUA&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* |