Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o 9a-cbujohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.08883791; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-32-ts-xb-t3 3o-tbubrettphos-32-ts-xb-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.15196629; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-80-lpd0boh3 2j-ptbu3-80-lpd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1193.63710933; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-53-ts-ref 2g-pcy3-53-ts-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1631.93002881; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-09-c3 3d-cyjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1937.03298135; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-76-hc2 2g-pcy3-76-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.59411879; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-08-c3-boh3 9d-mejohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1797.31621106; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-01-rxt 3a-iprjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.71088353; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-09-c3 2e-pipr3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1358.93611457; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-19-t3 2k-pad3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.02170765; Eh |
Results 2571-2580 of 5215 (Search time: 0.001 seconds).