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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3i-xphos/3i-xphos-01-rxt 3i-xphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.85862465; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-18-t3-boh3 3d-cyjohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.70412515; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-05-c2 3o-tbubrettphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.09513130; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-09-c3 3e-cymephos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1973.95811033; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1 unlig-pdoh2-02-ts-rxt-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.02148822; Eh | |||
 | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-17-ts-t2-t3 3k-tbujohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.47009599; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-25-ts-t5-t6 3r-adbrettphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.85830697; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-16-t2-h2o 2f-pcpt3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.31965177; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-12-ts-rxt-t1 2e-pipr3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.56298737; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-44-ts-t3-p1 2c-pph3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.13881925; Eh |
Results 2541-2550 of 5215 (Search time: 0.001 seconds).