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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-05-c2/9c-etjohnphos-05-c2-orcasp 9c-etjohnphos-05-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1799.40380056; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-opt 9c-etjohnphos-02-ts-rxt-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1801.23306208; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-00-lpdoh2/9c-etjohnphos-00-lpdoh2-opt 9c-etjohnphos-00-lpdoh2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2480.80854978; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-opt 9c-etjohnphos-01-rxt-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1801.25709545; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-opt 9c-etjohnphos-03-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1801.26142084; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-orcasp 9c-etjohnphos-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1799.33060738; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-00-lpdoh2/9c-etjohnphos-00-lpdoh2-orcasp 9c-etjohnphos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2478.10893435; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-orcasp 9c-etjohnphos-01-rxt-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1799.36357088; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-orcasp 9b-cptjohnphos-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1192.91548610; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-orcasp 9c-etjohnphos-03-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1799.34948383; Eh
Results 3101-3110 of 5215 (Search time: 0.001 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF