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 | /2g-pcy3/2g-pcy3-00-lpdoh2 2g-pcy3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2646.69520324; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-24-t5 3d-cyjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.68602043; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-22-c5 2k-pad3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.96001777; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-10-ts-c3-c4 3r-adbrettphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.79987430; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-12-ts-rxt-t1 3n-tbuxphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.24658896; Eh | |||
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-05-c2 3q-adjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.89356665; Eh | |||
 | 7-Aug-2024 | /3f-davephos/3f-davephos-15-t2 3f-davephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.46824416; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-10-ts-c3-c4 9c-etjohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.66778861; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-00-lpdoh2 3d-cyjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3100.23085251; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-09-c3 3a-iprjohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1702.06548894; Eh |
Results 2461-2470 of 5215 (Search time: 0.004 seconds).