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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 4-Nov-2021 | E_conf_4 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 5-Jun-2022 | enoneTS-IRC-triplet | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1630.56596300; Eh | |||
![]() | 5-Jun-2022 | enoneTS-IRC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1630.60214010; Eh | |||
![]() | 5-Jun-2022 | TS4-dash-triplet-irc_ | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1630.53980166; Eh | |||
![]() | 5-Jun-2022 | TS4-dashdash-triplet-irc | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1630.57748548; Eh | |||
![]() | 5-Jun-2022 | TS4-dashdash-irc | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1630.62303452; Eh | |||
![]() | 5-Jun-2022 | TS4-dash-irc | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1630.77634583; Eh | |||
![]() | 8-Jun-2022 | /td-DFT 2x2-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D) 6-31G(D,P) GEN | -1231.1676028; Eh | |||
![]() | 8-Jun-2022 | /td-DFT 3x3-2L-AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D,P) GEN | -2302.8179986; Eh | |||
![]() | 8-Jun-2022 | /td-DFT 2x2-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RwB97XD-FC | 6-31G(D) 6-31G(D,P) GEN | -615.5695113; Eh |
Results 3631-3640 of 8180 (Search time: 0.005 seconds).
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 390 Density functional calculations
- 292 Homogeneous catalysis
- 273 Circular dichroism
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- 8180 Gaussian