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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /def2SVP/TPSSh A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RTPSSh | DEF2SVP | -347.818398056; Eh | |||
| 14-Jun-2024 | /631Gd/D3BJ_PBE1PBE A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -347.632692377; Eh | |||
| 14-Jun-2024 | /def2SVP/D3BJ_B3LYP A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -347.807072846; Eh | |||
| 14-Jun-2024 | /def2SVP/mpw1pw91 A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | DEF2SVP | -347.700123634; Eh | |||
| 14-Jun-2024 | /def2SVP/mpw1pw91 B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | DEF2SVP | -347.703886670; Eh | |||
| 14-Jun-2024 | /631Gd/tHCTHhyb TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RtHCTHhyb | 6-31G(D) | -347.971888478; Eh | |||
| 14-Jun-2024 | /def2SVP/tHCTHhyb A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RtHCTHhyb | DEF2SVP | -347.722845672; Eh | |||
| 14-Jun-2024 | /631Gd/D3BJ_BLYP TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RBLYP | 6-31G(D) | -347.904307183; Eh | |||
| 14-Jun-2024 | /631Gd/BLYP TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RBLYP | 6-31G(D) | -347.858881962; Eh | |||
| 14-Jun-2024 | /def2SVP/M11 A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM11 | DEF2SVP | -347.529890871; Eh |
Results 320071-320080 of 320318 (Search time: 0.294 seconds).
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Subject
- 2576 Reactivity
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2314 Mass spectrometry
- 2118 Peptides
- 2113 Conformation analysis
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Date issued
- 1 2020