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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Oct-2016 | /Dimer/Al_H_I/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2507.86078924; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Poly/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3006.19892079; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Poly/Dec_TS Dec_TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3006.18424930; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2496.35317509; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Poly/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3006.16732138; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2696.42954388; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.49492792; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2696.42923723; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_I/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2979.49951005; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.50429452; Eh |
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