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 | /2h-pcy2tbu/2h-pcy2tbu-09-c3 2h-pcy2tbu-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.72676345; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-19-t3 9h-pme3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.05597922; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-65-ts-t3ob-1h2o-t4ob 3p-me4tbuxphos-65-ts-t3ob-1h2o-t4ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2156.85558408; Eh | |||
 | 6-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-15-t2 3r-adbrettphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.14027358; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-18-t3-boh3 3g-sphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.14860784; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-24-t5 3g-sphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.11979083; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-12-ts-rxt-t1 9h-pme3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78177822; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-obpin base-reactants-obpin-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -485.624267655; Eh | |||
 | 7-Aug-2024 | /3f-davephos/3f-davephos-13-t1 3f-davephos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.45660827; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-03-c1 9g-pet3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.49757605; Eh |
Results 1161-1170 of 5215 (Search time: 0.004 seconds).