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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 5-Aug-2017 | 000104553 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -887.076931721; Eh | |||
![]() | 5-Aug-2017 | 000104720 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1411.43519226; Eh | |||
![]() | 5-Aug-2017 | 000104484 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -423.815903692; Eh | |||
![]() | 5-Aug-2017 | 000104463 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1329.02052914; Eh | |||
![]() | 5-Aug-2017 | 000104526 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -748.658106223; Eh | |||
![]() | 5-Aug-2017 | 000104539 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -542.514256638; Eh | |||
![]() | 25-Oct-2017 | 000190502 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1222.41104862; Eh | |||
![]() | 5-Aug-2017 | 000104582 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -925.464814199; Eh | |||
![]() | 5-Aug-2017 | 000104438 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1054.84619240; Eh | |||
![]() | 5-Aug-2017 | 000104684 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1696.54997706; Eh |
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Subject
- 1937 Density functional calculations
- 1589 Homogeneous catalysis
- 968 Water splitting
- 754 C-H activation
- 507 silver
- 501 Iron
- 484 Amides
- 482 DFT
- 473 cannabinoid
- 473 THC
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Date issued
- 1 2020