Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 7-Jun-2017 | 000063141 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -862.706262522; Eh | |||
![]() | 7-Jun-2017 | 000062855 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -2878.92930955; Eh | |||
![]() | 2-Jul-2017 | 000128556 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1564.47077428; Eh | |||
![]() | 7-Jun-2017 | 000073512 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1184.49523145; Eh | |||
![]() | 9-Jun-2017 | 000077377 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1161.51683761; Eh | |||
![]() | 9-Jun-2017 | 000077373 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -416.566252827; Eh | |||
![]() | 7-Jun-2017 | 000062903 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -579.842640109; Eh | |||
![]() | 9-Jun-2017 | 000077366 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -577.503412722; Eh | |||
![]() | 7-Jun-2017 | 000063102 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -2300.14461357; Eh | |||
![]() | 9-Jun-2017 | 000077288 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -791.678805084; Eh |
Results 1-10 of 270241 (Search time: 0.003 seconds).
Discover
Subject
- 1570 Density functional calculations
- 1191 Homogeneous catalysis
- 968 Water splitting
- 501 Iron
- 431 C-H activation
- 347 Reaction mechanisms
- 334 Olefination
- 305 Silver
- 305 Tautomerism
- 285 Palladium
- next >
Date issued
- 1 2020