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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Aug-2017 | 000110780 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -883.352286628; Eh | |||
![]() | 10-Aug-2017 | 000110846 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -989.583702776; Eh | |||
![]() | 5-Jan-2018 | 000229241 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1074.81220088; Eh | |||
![]() | 1-Dec-2017 | 000221810 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -557.428121411; Eh | |||
![]() | 31-Aug-2017 | 000156391 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -766.590280257; Eh | |||
![]() | 10-Aug-2017 | 000110842 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -561.943028159; Eh | |||
![]() | 31-Aug-2017 | 000156389 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -443.597892258; Eh | |||
![]() | 10-Aug-2017 | 000110810 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -543.764554229; Eh | |||
![]() | 10-Aug-2017 | 000110796 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -619.647895093; Eh | |||
![]() | 10-Aug-2017 | 000110858 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -424.756503384; Eh |
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Subject
- 1642 Density functional calculations
- 1191 Homogeneous catalysis
- 968 Water splitting
- 501 Iron
- 478 Amides
- 477 C-H activation
- 473 cannabinoid
- 473 silver
- 473 THC
- 401 Circular dichroism
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Date issued
- 1 2020