BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

HAFNUA

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of HAFNUA. Full dataset available here: BenchmarkSet1500.csv.

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Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.201603954 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.286
E(S2) SA-CASSCF / eV 5.549
E(T1) SA-CASSCF / eV 4.23
E(T2) SA-CASSCF / eV 4.273
f(S1) SA-CASSCF 0.015509096
f(S2) SA-CASSCF 0.296337795
E(S1) SC-NEVPT2 / eV 3.42
E(S2) SC-NEVPT2 / eV 4.191
E(T1) SC-NEVPT2 / eV 3.421
E(T2) SC-NEVPT2 / eV 3.819
f(S1) SC-NEVPT2 0.012376609
f(S2) SC-NEVPT2 0.22382923

Molecule Identifiers

Property Value
CCDC ID HAFNUA
SMILES Cc1cc(C)c(P(C2CCCC2B- (N+ #Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(C)cc2C)c(C)c1
InChI InChI=1S/C42H35BF10NP/c1-20-15-22(3)41(23(4)16-20)55(42-24(5)17-21(2)18-25(42)6)28-14-10-13-27(28)43(54-19-26-11-8-7-9-12-26,29-31(44)35(48)39(52)36(49)32(29)45)30-33(46)37(50)40(53)38(51)34(30)47/h7-9,11-12,15-18,27-28H,10,13-14H2,1-6H3
Molecular Formula C42 H35 B1 F10 N1 P1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAFNUA&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*