Published April 29, 2026
| Version v1.0
Dataset
Open
NEYGAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEYGAB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/10426507.2012.710674 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.49 |
| E(S2) SA-CASSCF / eV | 3.802 |
| E(T1) SA-CASSCF / eV | 3.303 |
| E(T2) SA-CASSCF / eV | 3.752 |
| f(S1) SA-CASSCF | 0.107793863 |
| f(S2) SA-CASSCF | 0.016228093 |
| E(S1) SC-NEVPT2 / eV | 4.333 |
| E(S2) SC-NEVPT2 / eV | 4.59 |
| E(T1) SC-NEVPT2 / eV | 4.238 |
| E(T2) SC-NEVPT2 / eV | 4.322 |
| f(S1) SC-NEVPT2 | 0.13383669 |
| f(S2) SC-NEVPT2 | 0.019591232 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEYGAB |
| SMILES | O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C32H26NOP/c34-32(33(27-16-6-1-7-17-27)28-18-8-2-9-19-28)26-35(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-26H |
| Molecular Formula | C32 H26 N1 O1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEYGAB&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* |