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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2017 | 000110897 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -612.213674681; Eh | ||||
10-Aug-2017 | 000110912 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -807.968592143; Eh | ||||
10-Aug-2017 | 000110914 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -619.859211035; Eh | ||||
10-Aug-2017 | 000110921 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -577.385260309; Eh | ||||
10-Aug-2017 | 000110923 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -504.476669678; Eh | ||||
10-Aug-2017 | 000110905 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -746.954153146; Eh | ||||
10-Aug-2017 | 000110916 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -386.681042023; Eh | ||||
18-Dec-2017 | 000234964 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1204.85746660; Eh | ||||
10-Aug-2017 | 000110833 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1069.20540464; Eh | ||||
10-Aug-2017 | 000110845 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1154.62052941; 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