Published April 29, 2026
| Version v1.0
Dataset
Open
REVXEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of REVXEY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(206.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.organomet.8b00035 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.929 |
| E(S2) SA-CASSCF / eV | 6.937 |
| E(T1) SA-CASSCF / eV | 4.971 |
| E(T2) SA-CASSCF / eV | 5.252 |
| f(S1) SA-CASSCF | 0.000107381 |
| f(S2) SA-CASSCF | 0.000595655 |
| E(S1) SC-NEVPT2 / eV | 4.572 |
| E(S2) SC-NEVPT2 / eV | 4.642 |
| E(T1) SC-NEVPT2 / eV | 4.568 |
| E(T2) SC-NEVPT2 / eV | 5.082 |
| f(S1) SC-NEVPT2 | 7.09e-05 |
| f(S2) SC-NEVPT2 | 0.000398616 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REVXEY |
| SMILES | CC1CCCC(=N+ 1CCCB- (O+ =C1OCB- (O1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C |
| InChI | InChI=1S/C36H21B2F20NO3/c1-10-5-3-6-11(2)59(10)8-4-7-37(12-16(39)24(47)32(55)25(48)17(12)40,13-18(41)26(49)33(56)27(50)19(13)42)61-36-60-9-38(62-36,14-20(43)28(51)34(57)29(52)21(14)44)15-22(45)30(53)35(58)31(54)23(15)46/h10H,3-9H2,1-2H3 |
| Molecular Formula | C36 H21 B2 F20 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REVXEY&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* |