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10.26434/CHEMRXIV.14254289.V1

In this contribution we revisit their electronic structures with multireference NEVPT2-CASSCF calculations to investigate possible multireference contributions to the ground state wavefunctions.

이 기고에서 우리는 다중 기준 NEVPT2-CASSCF 계산으로 전자 구조를 다시 방문하여 접지 상태 파동 함수에 대한 가능한 다중 기준 기여를 조사합니다.

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10.1021/acs.inorgchem.1c00910

The carbene ([CoIII(TPP)(•CHCO2Et)]) and mononitrene ([CoIII(TPP)(•NNs)]) radical complexes were confirmed to have uncomplicated doublet ground states, although a higher carbene or nitrene radical character and a lower Co-C/N bond order was found in the NEVPT2-CASSCF calculations.

카르벤([CoIII(TPP)(•CHCO2Et)]) 및 모노니트렌([CoIII(TPP)(•NNs)]) 라디칼 착물은 복잡하지 않은 이중선 기저 상태를 갖는 것으로 확인되었지만, 카르벤 또는 니트렌 라디칼 특성은 더 높고 더 낮습니다. Co-C/N 결합 순서는 NEVPT2-CASSCF 계산에서 발견되었습니다.

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Nevpt2 Casscf Calculations Nevpt2 Casscf 계산

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Mar 30, 2023

Nevpt2 Casscf Calculations(Nevpt2 Casscf 계산)란 무엇입니까?

Nevpt2 Casscf Calculations Nevpt2 Casscf 계산 - In this contribution we revisit their electronic structures with multireference NEVPT2-CASSCF calculations to investigate possible multireference contributions to the ground state wavefunctions. ^[1] The carbene ([CoIII(TPP)(•CHCO2Et)]) and mononitrene ([CoIII(TPP)(•NNs)]) radical complexes were confirmed to have uncomplicated doublet ground states, although a higher carbene or nitrene radical character and a lower Co-C/N bond order was found in the NEVPT2-CASSCF calculations. ^[2]
이 기고에서 우리는 다중 기준 NEVPT2-CASSCF 계산으로 전자 구조를 다시 방문하여 접지 상태 파동 함수에 대한 가능한 다중 기준 기여를 조사합니다. ^[1] 카르벤([CoIII(TPP)(•CHCO2Et)]) 및 모노니트렌([CoIII(TPP)(•NNs)]) 라디칼 착물은 복잡하지 않은 이중선 기저 상태를 갖는 것으로 확인되었지만, 카르벤 또는 니트렌 라디칼 특성은 더 높고 더 낮습니다. Co-C/N 결합 순서는 NEVPT2-CASSCF 계산에서 발견되었습니다. ^[2]