revdsd-pbep86-d3+bj

2025-05-04 06:19:25

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revDSD-PBEP86-D3(BJ) - 知乎

# DSDPBEP86/BasisSet em=gd3bj IOp(3/125=0079905785,3/78=0429604296,3/76=0310006900,3/74=1004) IOp(3/174=0437700,3/175=-1,3/176=0,3/177=-1,3/178=5500000)以上内容来自Sobereva老师344号Bloc( http://sob…
Gaussian16计算FePc , revDSD-PBEP86-D3双杂化化泛函能量低于...

%mem=16GB %chk=CoPc.chk #p opt b3lyp/6-311g(2d,p) EmpiricalDispersion=GD3BJ freq FePc-spin...