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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-17-ts-t2-t3/3o-davephos-17-ts-t2-t3-opt 3o-davephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.74738641; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-01-rxt/3y-me4tbuxphos-01-rxt-opt 3y-me4tbuxphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.19100753; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-08-c3-boh3/9f-pcpr3-08-c3-boh3-opt 9f-pcpr3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.86026712; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-65-t4ob/3w-tbuxphos-65-t4ob-orcasp 3w-tbuxphos-65-t4ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.64837083; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-99-lig/3l-phdavephos-99-lig-orcasp 3l-phdavephos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1397.71452033; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-83-ts-t2-t3-6mps/3w-tbuxphos-83-ts-t2-t3-6mps-opt 3w-tbuxphos-83-ts-t2-t3-6mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.87508110; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-29-ts-xa-t3/3x-tbubrettphos-29-ts-xa-t3-opt 3x-tbubrettphos-29-ts-xa-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.14685661; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-24-t5/3v-tbudavephos-24-t5-opt 3v-tbudavephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.18968285; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1/base-catalysis-02-ts-naphboh3-ts1-orcasp base-catalysis-02-ts-naphboh3-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -712.26821734; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-70-t4ob-2h2o/3w-tbuxphos-70-t4ob-2h2o-orcasp 3w-tbuxphos-70-t4ob-2h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2461.15980446; Eh |
Results 3541-3550 of 5927 (Search time: 0.004 seconds).