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

PICRID

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/om061172t (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.911
E(S2) SA-CASSCF / eV 5.113
E(T1) SA-CASSCF / eV 2.786
E(T2) SA-CASSCF / eV 2.861
f(S1) SA-CASSCF 0.322504019
f(S2) SA-CASSCF 0.670058504
E(S1) SC-NEVPT2 / eV 3.364
E(S2) SC-NEVPT2 / eV 3.435
E(T1) SC-NEVPT2 / eV 2.445
E(T2) SC-NEVPT2 / eV 2.612
f(S1) SC-NEVPT2 0.220890484
f(S2) SC-NEVPT2 0.450189809

Molecule Identifiers

Property Value
CCDC ID PICRID
SMILES CC1(C)c2cccc(P3C(=CC=C3c3ccccc3)c3ccccc3)c2Oc2c(cccc12)P1C(=CC=C1c1ccccc1)c1ccccc1
InChI InChI=1S/C47H36OP2/c1-47(2)37-25-15-27-43(49-39(33-17-7-3-8-18-33)29-30-40(49)34-19-9-4-10-20-34)45(37)48-46-38(47)26-16-28-44(46)50-41(35-21-11-5-12-22-35)31-32-42(50)36-23-13-6-14-24-36/h3-32H,1-2H3
Molecular Formula C47 H36 O1 P2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PICRID&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*