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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Isomerisation2 Scan_Isomerisation2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2026.43691146; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Ep_H Scan_Ep_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RwB97XD | - | -1838.27808744; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_6 Scan_2_6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -456.694185898; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2D Scan_2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -0.194357908096; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_FC_Ep/2Ep 2Ep | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -993.226903925; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC2/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -533.094207926; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/TS/Scan3 Scan3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -0.240490983932; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water Scan_Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -533.132269063; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_2Water_CC Scan_2Water_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -877.833789613; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC2 Scan_Water_CC2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -533.100216614; Eh |
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