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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-opt base_reactants_6omenaph
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-499.456674224; Eh
5-May-2025
/base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-orcasp base_reactants_6cnnaphbpin
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-886.18852016; Eh
5-May-2025
/base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-orcasp base_reactants_6omenaphboh2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-674.54111075; Eh
5-May-2025
/base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-orcasp base_reactants_6cnnaphboh2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-652.31543551; Eh
5-May-2025
/base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-orcasp base_reactants_6omenaph
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-498.91433049; Eh
5-May-2025
/base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-orcasp base_reactants_6cnnaph
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-476.68931298; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee18-ts-et2-et3/3t-tbujohnphos-6omee18-ts-et2-et3-opt 3t_tbujohnphos_6omee18_ts_et2_et3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2382.97299782; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee19-et3-bpinoh/3t-tbujohnphos-6omee19-et3-bpinoh-opt 3t_tbujohnphos_6omee19_et3_bpinoh
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2383.00082472; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-opt 3t_tbujohnphos_6omee17_et2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2382.98865854; 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
Results 5221-5230 of 5821 (Search time: 0.009 seconds).
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Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2835
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF