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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn04-ts-c1-c2/3m-cyjohnphos-6cn04-ts-c1-c2-opt 3m_cyjohnphos_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.81001597; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-40-ts-t2-p1/9b-cptjohnphos-40-ts-t2-p1-opt 9b-cptjohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3228.30784629; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee16-et2/3t-tbujohnphos-6omee16-et2-opt 3t_tbujohnphos_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.68824471; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-opt 3e_pcy3_6ome18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.35621408; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-47-oacu-ref/3h-ptbu3-47-oacu-ref-opt 3h-ptbu3-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2795.60768274; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-17-ts-t2-t3/3p-sphos-17-ts-t2-t3-opt 3p-sphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.68220140; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-06-c2-h2o/9c-etjohnphos-06-c2-h2o-orcasp 9c-etjohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1875.66752936; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-04-ts-c1-c2/3p-sphos-04-ts-c1-c2-orcasp 3p-sphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.84348964; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-15-t2/3r-xphos-15-t2-orcasp 3r-xphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.02645842; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0/base-catalysis-00-ts-naphboh3-ts0-opt base-catalysis-00-ts-naphboh3-ts0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -636.547631012; Eh |
Results 4941-4950 of 5927 (Search time: 0.006 seconds).