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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /631Gd/MN12SX B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN12SX | 6-31G(D) | -347.735130666; Eh | |||
| 14-Jun-2024 | /631Gd/PBE1PBE A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -347.614435014; Eh | |||
| 14-Jun-2024 | /631Gd/MN12SX TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN12SX | 6-31G(D) | -347.731932885; Eh | |||
| 14-Jun-2024 | /631Gd/M062X B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -347.870637836; Eh | |||
| 14-Jun-2024 | /def2SVP/TPSSTPSS TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -347.856073531; Eh | |||
| 14-Jun-2024 | /def2SVP/MN15 TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | DEF2SVP | -347.280837170; Eh | |||
| 14-Jun-2024 | /631Gd/SOGGA11X A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RSOGGA11X | 6-31G(D) | -347.940760786; Eh | |||
| 14-Jun-2024 | /631Gd/B3PW91 TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3PW91 | 6-31G(D) | -347.896158934; Eh | |||
| 14-Jun-2024 | /def2SVP/BHandHLYP TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RBHandHLYP | DEF2SVP | -347.545289906; Eh | |||
| 14-Jun-2024 | /631Gd/B1LYP TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB1LYP | 6-31G(D) | -347.819132158; Eh |
Results 320031-320040 of 320334 (Search time: 0.3 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