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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn15-t2/3t-tbujohnphos-6cn15-t2-orcasp 3t_tbujohnphos_6cn15_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.06030699; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn13-t1/3t-tbujohnphos-6cn13-t1-orcasp 3t_tbujohnphos_6cn13_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.03753895; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn10-ts-c3-c4/3t-tbujohnphos-6cn10-ts-c3-c4-opt 3t_tbujohnphos_6cn10_ts_c3_c4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1874.48413491; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn12-ts-rxt-t1/3t-tbujohnphos-6cn12-ts-rxt-t1-opt 3t_tbujohnphos_6cn12_ts_rxt_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.23592391; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn08-c3-boh3/3t-tbujohnphos-6cn08-c3-boh3-opt 3t_tbujohnphos_6cn08_c3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.59966850; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn11-c4/3t-tbujohnphos-6cn11-c4-opt 3t_tbujohnphos_6cn11_c4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1874.50169703; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn09-c3/3t-tbujohnphos-6cn09-c3-opt 3t_tbujohnphos_6cn09_c3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1874.53658756; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn10-ts-c3-c4/3t-tbujohnphos-6cn10-ts-c3-c4-orcasp 3t_tbujohnphos_6cn10_ts_c3_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1872.33991452; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn08-c3-boh3/3t-tbujohnphos-6cn08-c3-boh3-orcasp 3t_tbujohnphos_6cn08_c3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.33847171; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn11-c4/3t-tbujohnphos-6cn11-c4-orcasp 3t_tbujohnphos_6cn11_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1872.35709777; Eh
Results 5351-5360 of 5823 (Search time: 0.005 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF