Published April 29, 2026
| Version v1.0
Dataset
Open
VAJFER
Description
Excited state energies, ORCA output file and optimised ground state geometry of VAJFER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(106.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7b9cb044be4abc6ec4a0d6dcfebf25af
|
106.2 MB | Download |
|
md5:f9a157a2566659ce0ff9a5a03d423802
|
3.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19891220312 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.729 |
| E(S2) SA-CASSCF / eV | 4.017 |
| E(T1) SA-CASSCF / eV | 3.2 |
| E(T2) SA-CASSCF / eV | 3.904 |
| f(S1) SA-CASSCF | 0.017853819 |
| f(S2) SA-CASSCF | 0.017158527 |
| E(S1) SC-NEVPT2 / eV | 3.05 |
| E(S2) SC-NEVPT2 / eV | 3.411 |
| E(T1) SC-NEVPT2 / eV | 2.969 |
| E(T2) SC-NEVPT2 / eV | 3.387 |
| f(S1) SC-NEVPT2 | 0.01460473 |
| f(S2) SC-NEVPT2 | 0.014568547 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VAJFER |
| SMILES | CC(C)N(B1C=CB(N(C(C)C)C(C)C)P(P1C(C)(C)C)C(C)(C)C)C(C)C |
| InChI | InChI=1S/C22H48B2N2P2/c1-17(2)25(18(3)4)23-15-16-24(26(19(5)6)20(7)8)28(22(12,13)14)27(23)21(9,10)11/h15-20H,1-14H3 |
| Molecular Formula | C22 H48 B2 N2 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VAJFER&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* |