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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Apr-2024/Benzene opt_Borazine_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/Benzene opt_CH3C(CH)3CCH2NNPhBH2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/Benzene opt_CH3C(CH)3CCHNNPhBH_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/Benzene opt_iPr2NBNtBu_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/Benzene opt_MeBorazine_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_(CH2)3NHNMeBPh_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_BF3ET2O-Trans_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_Borazine_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_CH3C(CH)3CCH2NNPhBH2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_CH3C(CH)3CCHNNPhBH_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_iPr2NBNtBu_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
Login required19-Apr-2024/Benzene/NMR nmr_kt2_MeBorazine_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point NMRKT1xc--
thumbnail.jpeg29-Jan-2024beta_int_2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024beta_int_3Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024beta_int_4Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024beta_ts_1Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024beta_ts_2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
Login required19-Apr-2024/BN opt_B4NH-1_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/BN opt_Dec_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--
Login required19-Apr-2024/BN opt_Di_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEc--