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 | /2j-ptbu3/2j-ptbu3-11-c4 2j-ptbu3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.39731375; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-21-t4 9c-etjohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.70583481; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-09-c3 9e-pcbu3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.83442162; Eh | |||
 | 7-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-40-ts-t2-p1 9d-mejohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2605.37305321; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-02-ts-rxt-c1 3b-phjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.52523242; Eh | |||
 | 7-Aug-2024 | /2c-pph3/2c-pph3-44-ts-t3-p1 2c-pph3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.91594380; Eh | |||
 | 7-Aug-2024 | /3j-brettphos/3j-brettphos-08-c3-boh3 3j-brettphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.82380192; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-08-c3-boh3 2c-pph3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.28028449; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-00-lpdoh2 3n-tbuxphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3496.63772631; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-05-c2 3p-me4tbuxphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.32717890; Eh |
Results 1651-1660 of 5215 (Search time: 0.003 seconds).