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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Aug-2017 | 000156323 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -538.123622836; Eh | ||||
12-Feb-2018 | 000256087 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1073.66794604; Eh | ||||
10-Aug-2017 | 000110505 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1651.12950767; Eh | ||||
10-Aug-2017 | 000110432 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1256.81685567; Eh | ||||
10-Aug-2017 | 000110521 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1121.78454198; Eh | ||||
10-Aug-2017 | 000110486 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -659.052331610; Eh | ||||
17-Oct-2017 | 000190948 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1030.07425765; Eh | ||||
10-Aug-2017 | 000110400 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1031.73901682; Eh | ||||
5-Oct-2017 | 000081952 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -978.599929462; Eh | ||||
10-Aug-2017 | 000110538 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -581.989023446; Eh |
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Subject
- 2575 Reactivity
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2263 Mass spectrometry
- 2118 Peptides
- 2113 Conformation analysis
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Date issued
- 1 2020