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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/TS1/PCM PCM | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-311G** | -1502.71569017; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1502.73921091; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1491.18847857; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -499.814153210; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/Reactants/Cat Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1180.00895607; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38679517; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/Int_1/PCM PCM | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1502.73462728; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/Int_1 Int_1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1502.75710810; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38672781; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/B3LYP/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1679.85604858; Eh |
Results 1-10 of 107 (Search time: 0.001 seconds).